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DSSTox_CID_2948

DSSTox_CID_2948

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Also known as: 62-97-5, Diphemanil metilsulfate, Prantal, Diphenmanil methylsulfate, Diphemanil mesylate, Diphenmethanil

Molecular Formula

C₂₁H₂₇NO₄S

Molecular Weight

389.5 g/mol

InChI Key

BREMLQBSKCSNNH-UHFFFAOYSA-M

FDA UNII

W2ZG23MGYI

1 2D Structure

DSSTox_CID_2948

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate

2.1.2 InChI

InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

2.1.3 InChI Key

BREMLQBSKCSNNH-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=O)(=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

W2ZG23MGYI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Prantal

2.3.2 Depositor-Supplied Synonyms

1. 62-97-5

2. Diphemanil Metilsulfate

3. Prantal

4. Diphenmanil Methylsulfate

5. Diphemanil Mesylate

6. Diphenmethanil

7. Demotil

8. Nivelon

9. Nivelona

10. Talpran

11. Variton

12. Diphenmanil (methylsulfate)

13. Diphemanil Methosulfate

14. Diphemanil Methylsulphate

15. Diphemanili Metilsulfas

16. Diphemanil Methyl Sulfate

17. Diphenmanil Methyl Sulfate

18. Metilsulfate De Diphemanil

19. Metilsulfato De Difemanilo

20. Vagophemanil

21. Vagophemanil Methyl Sulfate

22. Diphenmethanil Methyl Sulfate

23. 4-(diphenylmethylene)-1,1-dimethylpiperidinium Methyl Sulfate

24. 4-(diphenylmethylene)-1,1-dimethylpiperidinium Methylsulfate

25. Nsc-41725

26. W2zg23mgyi

27. N,n-dimethyl-4-piperidylidene-1,1-diphenylmethane Methylsulfate

28. P-(alpha-phenylbenzylidene)-1,1-dimethylpiperidinium Methyl Sulfate

29. Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, Methyl Sulfate

30. 62-97-5 (methylsulfate)

31. Diphemanil Metilsulfate (inn)

32. Diphemanil Metilsulfate [inn]

33. Diphemanilum

34. Chebi:59782

35. 4-(diphenylmethylene)-1,1-dimethylpiperidin-1-ium Methyl Sulfate

36. Diphemanil Methylsulfate (500 Mg) Discon-tinued

37. 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl Sulfate

38. 4-(diphenylmethylidene)-1,1-dimethylpiperidinium Methyl Sulfate

39. Dsstox_cid_2948

40. Ban-guard (veterinary)

41. Dsstox_rid_76802

42. Dsstox_gsid_22948

43. Diphenmethanil Methylsulfate

44. Diphenatil

45. Prantil

46. Prentol

47. Mls002154192

48. Diphemanili Metilsulfas [inn-latin]

49. Prantal (tn)

50. Prantal Methylsulfate

51. Metilsulfate De Diphemanil [inn-french]

52. Metilsulfato De Difemanilo [inn-spanish]

53. Cas-62-97-5

54. Ncgc00016283-01

55. Smr001233482

56. Einecs 200-552-4

57. Unii-w2zg23mgyi

58. Nsc 41725

59. Diphemanil Methylsulfate [usp]

60. Prestwick_522

61. Diphemanil Methylsulfat

62. Schembl250121

63. Chembl1200880

64. Dtxsid9022948

65. N,1-diphenylmethane Methylsulfate

66. Hms1568o19

67. Hms2095o19

68. Hms2232n20

69. Hms3372d20

70. Hms3652m19

71. Hms3712o19

72. Hms3885g20

73. Nsc41725

74. Tox21_110349

75. Diphemanil Methylsulfate [mi]

76. Mfcd00865157

77. S4034

78. Akos026749921

79. Tox21_110349_1

80. Ccg-220079

81. Cs-0906

82. Db00729

83. Diphemanil Metilsulfate [mart.]

84. Diphemanil Metilsulfate [who-dd]

85. Ncgc00016283-04

86. Piperidinium,1-dimethyl-, Methyl Sulfate

87. As-67309

88. Hy-16171

89. D5623

90. Diphemanil Methylsulfate [green Book]

91. Ft-0708684

92. Sw196713-3

93. Diphemanil Methylsulfate [orange Book]

94. C75961

95. D06878

96. Wln: T6k Dytj A1 A1 Duyr&r &wso&o1

97. Sr-01000841218

98. Q5279732

99. Sr-01000841218-2

100. 4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium Methyl Sulfate

101. 4-diphenylmethylene-1,1-dimethyl-piperidinium Methylsulfate

102. 4-(diphenylmethylene)-1,1-dimethylpiperidinium Methyl Sulphate

103. P-(.alpha.-phenylbenzylidene)-1,1-dimethylpiperidinium Methyl Sulfate

104. Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, Methyl Sulphate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₇NO₄S
Molecular Weight	389.5 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	389.16607952 g/mol
Monoisotopic Mass	389.16607952 g/mol
Topological Polar Surface Area	74.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	426
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

Bronchodilator Agents

Agents that cause an increase in the expansion of a bronchus or bronchial tubes. (See all compounds classified as Bronchodilator Agents.)

Parasympatholytics

Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS. (See all compounds classified as Parasympatholytics.)