CAS 3734-33-6

Chemistry

Chemistry

Also known as: 3734-33-6, Bitrex, Lidocaine benzyl benzoate, Ths-839, Denatonium (benzoate), Aversion

Molecular Formula

C₂₈H₃₄N₂O₃

Molecular Weight

446.6 g/mol

InChI Key

VWTINHYPRWEBQY-UHFFFAOYSA-N

FDA UNII

M5BA6GAF1O

1 2D Structure

CAS 3734-33-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate

2.1.2 InChI

InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)

2.1.3 InChI Key

VWTINHYPRWEBQY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

M5BA6GAF1O

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bitrex

2. Denatonium

3. Denatonium Chloride

2.3.2 Depositor-Supplied Synonyms

1. 3734-33-6

2. Bitrex

3. Lidocaine Benzyl Benzoate

4. Ths-839

5. Denatonium (benzoate)

6. Aversion

7. Denatonium Benzoate Anhydrous

8. Benzoato De Denatonio

9. Benzoate De Denatonium

10. Lignocaine Benzyl Benzoate

11. Win 16568

12. Mfcd00031578

13. M5ba6gaf1o

14. Nsc-157658

15. Ecx-95by

16. Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium Benzoate

17. 3734-33-6 (benzoate)

18. Nsc 157658

19. Win-16568

20. Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethyl-, Benzoate

21. Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium Benzoate

22. Ncgc00017043-02

23. Anispray

24. Cas-3734-33-6

25. Gori

26. Benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate

27. Dsstox_cid_14376

28. Dsstox_rid_79149

29. Dsstox_gsid_34376

30. Caswell No. 083bb

31. Denatonii Benzoas

32. N-benzyl-2-((2,6-dimethylphenyl)amino)-n,n-diethyl-2-oxoethan-1-aminium Benzoate

33. Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethyl-, Benzoate (1:1)

34. Denatonii Benzoas [inn-latin]

35. Einecs 223-095-2

36. Unii-m5ba6gaf1o

37. Benzoate De Denatonium [inn-french]

38. Benzoato De Denatonio [inn-spanish]

39. Denatonium Benzoate [usan:inn:ban]

40. Epa Pesticide Chemical Code 009106

41. N-benzyl-2-((2,6-dimethylphenyl)amino)-n,n-diethyl-2-oxoethanaminium Benzoate

42. Benzoato Di Denatonio

43. Denatonium Benzoate,99%

44. Schembl49511

45. Mls002154073

46. Denatonium Benzoate, >=98%

47. Benzyldiethyl(2,6-xylylcarbamoylmethyl)ammonium Benzoate

48. Chembl1371493

49. Denatonium Benzoate [mi]

50. Denatonium Benzoate 25% In Eg

51. Dtxsid8034376

52. Denatonium Benzoate [inn]

53. ((2,6-xylylcarbamoyl)methyl)diethyl Benzyl Ammonium Benzoate

54. Denatonium Benzoate [inci]

55. Hms1571a03

56. Hms2093l12

57. Hms2098a03

58. Hms2233o05

59. Hms3373c04

60. Hms3715a03

61. Pharmakon1600-01505987

62. Ammonium, Benzyldiethyl((2,6-xylylcarbamoyl)methyl)-, Benzoate

63. Hy-b1146

64. Tox21_110754

65. Tox21_301587

66. Denatonium Benzoate [who-dd]

67. Nsc157658

68. Nsc759299

69. Akos015888129

70. Benzyl-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium Benzoate

71. N,n-diethyl-n-[(2,6-dimethylphenylcarbamoyl)methyl]benzylammonium Benzoate

72. Tox21_110754_1

73. Ccg-213592

74. Cs-4750

75. Nsc-759299

76. Denatonium Benzoate, Analytical Standard

77. N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethylbenzeneme- Thanaminium Benzoate

78. Ncgc00017043-01

79. Ncgc00091886-04

80. Ncgc00164432-01

81. Ncgc00255373-01

82. Ac-14888

83. As-15511

84. Smr001233385

85. Sy075333

86. Db-049095

87. Ammonium,6-xylylcarbamoyl)methyl]-, Benzoate

88. D2124

89. Ft-0622841

90. F16467

91. A823606

92. Q414815

93. W-106547

94. Denatonium Benzoate, Certified Reference Material, Tracecert(r)

95. Benzyldiethyl[(2,6-dimethylphenylcarbamoyl)methyl]ammonium Benzoate

96. Benzyl-[(2,6-dimethylphenyl)carbamoylmethyl]-diethyl-azanium Benzoate

97. Benzyl-[(2,6-dimethylphenylcarbamoyl)-methyl]diethylammonium Benzoate

98. Benzyl-[(2,6-dimethylphenylcarbamoyl)methyl]-diethylammonium Benzoate

99. Denatonium Benzoate, United States Pharmacopeia (usp) Reference Standard

100. Benzenemethanaminium,6-dimethylphenyl)amino]-2-oxoethyl]-n,n-diethyl-, Benzoate

101. Benzenemethanaminium,n-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-n,n-diethyl-, Benzoate

102. N-benzyl-2-(2,6-dimethylphenylamino)-n,n-diethyl-2-oxoethanaminium Benzoate

103. N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethylbenzenemethanaminium Benzoate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₄N₂O₃
Molecular Weight	446.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	446.25694295 g/mol
Monoisotopic Mass	446.25694295 g/mol
Topological Polar Surface Area	69.2 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	473
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

Aversive Agents

Chemicals added to pharmacologic preparations, poisonous household goods, and other chemicals to discourage their abuse or consumption. (See all compounds classified as Aversive Agents.)

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