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MolPort-001-794-650

MolPort-001-794-650

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Also known as: 121-54-0, Hyamine, Phemeride, Phemerol chloride, Quatrachlor, Benzethoniumchloride

Molecular Formula

C₂₇H₄₂ClNO₂

Molecular Weight

448.1 g/mol

InChI Key

UREZNYTWGJKWBI-UHFFFAOYSA-M

FDA UNII

PH41D05744

Bactericidal cationic quaternary ammonium surfactant used as a topical anti-infective agent. It is an ingredient in medicaments, deodorants, mouthwashes, etc., and is used to disinfect apparatus, etc., in the food processing and pharmaceutical industries, in surgery, and also as a preservative. The compound is toxic orally as a result of neuromuscular blockade.

1 2D Structure

MolPort-001-794-650

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride

2.1.2 InChI

InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1

2.1.3 InChI Key

UREZNYTWGJKWBI-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

PH41D05744

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bencetonium Chloride

2. Benzethonium

3. Chloride, Bencetonium

4. Chloride, Benzethonium

5. Formula Magic

6. Hyamine 1622

7. Magic, Formula

8. Orchid Fresh Ii

9. Phemeride

10. Phemerol

11. Phemethryn

12. Puri Clens

13. Puri-clens

14. Puriclens

15. Quatrachlor

16. Solamin

2.3.2 Depositor-Supplied Synonyms

1. 121-54-0

2. Hyamine

3. Phemeride

4. Phemerol Chloride

5. Quatrachlor

6. Benzethoniumchloride

7. Hyamine 1622

8. Banagerm

9. Phemerol

10. Phemithyn

11. Disilyn

12. Kylacol

13. Diapp

14. Polymine D

15. Benzetonium Chloride

16. Anti-germ 77

17. Benzethonii Chloridum

18. Antiseptol

19. Cloruro De Benzetonio

20. Inactisol

21. Neostelin Green

22. Chlorure De Benzethonium

23. Sanizol

24. Benzethonium Chloride 1622

25. Microklenz

26. P-tert-octylphenoxyethoxyethyldimethylbenzylammonium Chloride

27. Nsc-20200

28. 5929-09-9

29. Benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride

30. Diisobutylphenoxyethoxyethyl Dimethyl Benzyl Ammonium Chloride

31. Diisobutylphenoxyethoxyethyldimethyl Benzyl Ammonium Chloride

32. Chebi:31264

33. Phemerol Chloride Monohydrate

34. N-benzyl-n,n-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium Chloride

35. Ph41d05744

36. 1313-08-2

37. Benzenemethanaminium, N,n-dimethyl-n-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, Chloride

38. P-diisobutyl Phenoxyethoxyethyl Dimethyl Benzylammonium Chloride

39. (2-(2-(4-diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammonium Chloride

40. Dsstox_cid_3810

41. 121-54-0 (cl-)

42. Benzyldimethyl-p-(1,1,3,3-tetramethylbutyl)phenoxyethoxy-ethylammonium Chloride

43. Benzetonio Cloruro

44. Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium Chloride

45. Dsstox_rid_77195

46. Dsstox_gsid_23810

47. Benzethoni Chloridum

48. N,n-dimethyl-n-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-benzenemethanaminium Chloride

49. N-benzyl-n,n-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethan-1-aminium Chloride

50. Qac

51. P-diisobutyl(phenoxyethoxy)ethyl]dimethylbenzylammonium Chloride

52. Chembl221753

53. Rs89wu8v92

54. Benzyldimethyl(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium Chloride

55. Benzenemethanaminium, N,n-dimethyl-n-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, Chloride (1:1)

56. Formula 144

57. Nsc20200

58. Caswell No. 614b

59. Sr-05000001572

60. Ncgc00016373-03

61. Ammonium, Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, Chloride, Monohydrate

62. Cas-121-54-0

63. Mfcd00011742

64. Bzt (van)

65. Benzetonio Cloruro [dcit]

66. Salanine

67. Ccris 4748

68. Hsdb 567

69. [2-[2-(4-diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium Chloride

70. {2-[2-(4-diisobutylphenoxy)ethoxy]ethyl}dimethylbenzylammonium Chloride

71. Unii-ph41d05744

72. Antiseptol (quarternary Compound)

73. Phemersol Chloride

74. Benzyldimethyl(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium Chloride

75. Benzyldimethyl(2-{2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium Chloride

76. Microklenz (tn)

77. Benzethonii Chloridum [inn-latin]

78. Nci-c61494

79. Benzenemethanaminium, N,n-dimethyl-n-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, Chloride (1:1)

80. N,n-dimethyl-n-(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)-benzenemethanaminium Chloride

81. N-benzyl-n,n-dimethyl-2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanaminium Chloride

82. Prestwick_995

83. Einecs 204-479-9

84. Hyamine (tn)

85. Cloruro De Benzetonio [inn-spanish]

86. Nsc 20200

87. Chlorure De Benzethonium [inn-french]

88. Epa Pesticide Chemical Code 069154

89. Neostelin Green (tn)

90. Benzethonium Chloride [usp:inn:ban:jan]

91. Ec 204-479-9

92. Benzethonium Chloride, 97%

93. Benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium Chloride

94. Unii-rs89wu8v92

95. Benzethonium Chloride Hydrate

96. Schembl21713

97. Mls002153968

98. Spectrum1500138

99. Dtxsid6023810

100. Hms502g17

101. Benzethonium Chloride [ii]

102. Benzethonium Chloride [mi]

103. Hms1570m17

104. Hms1920g07

105. Hms2091m09

106. Hms2097m17

107. Hms2230m22

108. Hms3373h09

109. Hms3652d03

110. Hms3714m17

111. Hms3885p07

112. Pharmakon1600-01500138

113. Benzethonium Chloride [inn]

114. Benzethonium Chloride [jan]

115. Diisobutyl Phenoxy Ethoxy Ethyl Dimethyl Benzyl Ammonium Chloride

116. Hy-b0942

117. Benzethonium Chloride [hsdb]

118. Benzethonium Chloride [inci]

119. Tox21_110403

120. Tox21_202488

121. Benzethonium Chloride [vandf]

122. Ccg-39713

123. Nsc755908

124. P-diisobutylphenoxyethoxyethyldimethylbenzylammonium Chloride Monohydrate

125. S4162

126. Benzethonium Chloride [mart.]

127. 2-(2-(p-(diisobutyl)phenoxy)ethoxy)ethyl Dimethyl Benzyl Ammonium Chloride

128. Akos005287417

129. Benzethonium Chloride [usp-rs]

130. Benzethonium Chloride [who-dd]

131. Tox21_110403_1

132. Nsc-755908

133. Ammonium, Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, Chloride

134. Benzethonium Chloride (jp17/usp/inn)

135. Ncgc00016373-08

136. Ncgc00091528-01

137. Ncgc00091528-02

138. Ncgc00094597-01

139. Ncgc00094597-02

140. Ncgc00094597-03

141. Ncgc00094597-04

142. Ncgc00260037-01

143. As-14646

144. Smr001233307

145. Benzethonium Chloride [ep Impurity]

146. Benzethonium Chloride [ep Monograph]

147. Benzethonium Chloride [usp Impurity]

148. Db-053360

149. B0044

150. Ft-0622657

151. Ft-0635910

152. Hyamine(r) 1622 Solution, 4 Mm In H2o

153. Sw197077-3

154. A13653

155. Benzethonium Chloride, Tested According To Usp

156. D01140

157. N11901

158. Benzethonium Chloride 1000 Microg/ml In Methanol

159. Benzethonium Chloride, Bioultra, >=99.0% (at)

160. Q425119

161. J-200196

162. Sr-05000001572-1

163. Sr-05000001572-3

164. Benzethonium Chloride Concentrate [usp Monograph]

165. F2173-1223

166. Z1317839149

167. Benzethonium Chloride, >=97% (titration), >=98% (hplc)

168. [diisobutyl(phenoxyethoxy)ethyl]dimethylbenzylammonium Chloride

169. P-diisobutylphenoxyethoxyethyl Dimethyl Benzyl Ammonium Chloride

170. [[(diisobutyl)phenoxyethoxyethyl]dimethylbenzyl]ammonium Chloride

171. [[(diisobutylphenoxy)ethoxy]ethyl] Dimethyl Benzyl Ammonium Chloride

172. Ammonium,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, Chloride

173. Ammonium,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-,chloride

174. Benzethonium Chloride, European Pharmacopoeia (ep) Reference Standard

175. Benzethonium Chloride, United States Pharmacopeia (usp) Reference Standard

176. Benzethonium Chloride, Pharmaceutical Secondary Standard; Certified Reference Material

177. Benzyldimethyl-[[[p-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium Chloride

178. Benzyldimethyl[2-[2-[4-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium Chloride

179. Benzyldimethyl[2-[2-[p-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium Chloride

180. Wln: 1x1 & 1 & 1x1 & 1 & R Do2o2k1 & 1 & 1r & Q & G

181. Benzenemethanaminium, N,n-dimethyl-n-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)- Ethyl)-, Chloride

182. Benzenemethanaminium, N,n-dimethyl-n-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, Chloride, Monohydrate

183. Benzenemethanaminium,n-dimethyl-n-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, Chloride

184. N,n-dimethyl-n-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)- Ethyl)benzenemethanaminium Chloride

185. N-benzyl-n,n-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminiumchloride

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₂ClNO₂
Molecular Weight	448.1 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Exact Mass	447.2904073 g/mol
Monoisotopic Mass	447.2904073 g/mol
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	466
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Infective Agents, Local

Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects. (See all compounds classified as Anti-Infective Agents, Local.)

4.2 FDA Pharmacological Classification

4.2.1 Pharmacological Classes

Amides [CS]; Antiarrhythmic [EPC]; Local Anesthesia [PE]; Amide Local Anesthetic [EPC]

4.3 ATC Code

D - Dermatologicals

D08 - Antiseptics and disinfectants

D08A - Antiseptics and disinfectants

D08AJ - Quaternary ammonium compounds

D08AJ08 - Benzethonium chloride

4.4 Absorption, Distribution and Excretion

PERCUTANEOUS ABSORPTION IS PROBABLY INSIGNIFICANT. /BENZALKONIUM CHLORIDE/

Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. II-280