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2D Structure
Also known as: 149-64-4, N-butylscopolammonium bromide, Hyoscine butylbromide, Buscopan, Scopolan, Buscapine
Molecular Formula
C21H30BrNO4
Molecular Weight
440.4  g/mol
InChI Key
HOZOZZFCZRXYEK-HNHWXVNLSA-M
FDA UNII
0GH9JX37C8

Antimuscarinic quaternary ammonium derivative of scopolamine used to treat cramps in gastrointestinal, urinary, uterine, and biliary tracts, and to facilitate radiologic visualization of the gastrointestinal tract.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(1S,2S,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide
2.1.2 InChI
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16-,17-,18+,19-,20+,22?;/m1./s1
2.1.3 InChI Key
HOZOZZFCZRXYEK-HNHWXVNLSA-M
2.1.4 Canonical SMILES
CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]
2.1.5 Isomeric SMILES
CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]
2.2 Other Identifiers
2.2.1 UNII
0GH9JX37C8
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Bromide, Butylscopolammonium

2. Bromide, N-butylscopolammonium

3. Buscapine

4. Buscolysin

5. Buscopan

6. Butylscopolamine

7. Butylscopolammonium Bromide

8. Hyoscinbutylbromide

9. Hyoscine N Butylbromide

10. Hyoscine N-butylbromide

11. N Butylscopolammonium Bromide

12. N-butylbromide, Hyoscine

13. N-butylscopolammonium Bromide

14. Scopolaminebutylbromide

15. Scopolan

2.3.2 Depositor-Supplied Synonyms

1. 149-64-4

2. N-butylscopolammonium Bromide

3. Hyoscine Butylbromide

4. Buscopan

5. Scopolan

6. Buscapine

7. Buscolysin

8. Scobutil

9. Sporamin

10. Amisepan

11. Buscapina

12. Butylmin

13. Donopon

14. Joscine

15. Monospan

16. Scobron

17. Scobutyl

18. Sparicon

19. Tirantil

20. Buscol

21. Scobro

22. Buscolamin

23. Butylscopolammonium Bromide

24. Butylscopolamine Bromide

25. Scopolamine Bromobutylate

26. Hyoscine-n-butyl Bromide

27. Buscolysine

28. Stilbron

29. Hyoscine Butyl Bromide

30. N-butylhyoscinium Bromide

31. Butylhyoscine

32. Scopolamine Butobromide

33. N-butylhyoscine Bromide

34. Scoburen

35. Stibron

36. Hyoscin-n-butyl Bromide

37. Scopolamine Butyl Bromide

38. Scopolamine N-butylbromide

39. N-butylscopolamine Bromide

40. Scopolamine N-butyl Bromide

41. N-butylscopolaminium Bromide

42. (-)-n-butylscopolamine Bromide

43. (-)-scopolamine Butylbromide

44. Mls000069755

45. 0gh9jx37c8

46. (-)-scopolamine N-butyl Bromide

47. Smr000058795

48. Dsstox_cid_2718

49. Dsstox_rid_76697

50. Dsstox_gsid_22718

51. Cas-149-64-4

52. Hyoscine Butobromide

53. Hyoscin-n-butylbromid

54. Butylscopolamin

55. Unii-0gh9jx37c8

56. Buskolamin

57. Antipan

58. Buscogast

59. Hyocimax

60. Scopinal

61. Spasmin

62. Hybrocare

63. Butylscopolamine Bromide [jan]

64. Sr-01000759230

65. Hyoscin-n-butylbromid [german]

66. Spasler-p

67. Hyoscin Butobromide

68. (1?,2?,4?,5?,7?)-9-butyl-7-[(2s)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bromide

69. Einecs 205-744-1

70. Mfcd00078561

71. Opera_id_556

72. Ncgc00163224-01

73. Scopolamine (butylbromide)

74. Scopolamine N-n-butylbromide

75. Hyoscine-n-butyl Bromide Bp

76. Schembl25291

77. Mls002153372

78. Mls006013629

79. Chembl1256901

80. Dtxsid1022718

81. Chebi:32123

82. Hms2235k20

83. Hms3714i19

84. Hms3884j15

85. Hy-n0340

86. Tox21_112031

87. Hyoscine Butylbromide [mart.]

88. Scopolamine Butylbromide [jan]

89. Akos016009548

90. Akos037515799

91. Hyoscine Butylbromide [who-dd]

92. Tox21_112031_1

93. Ccg-208412

94. Cs-3142

95. Ncgc00186628-02

96. 3-oxa-9-azoniatricyclo(3.3.1.02,4)nonane, 9-butyl-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, Bromide, (7(s)-(1alpha,2beta,4beta,5alpha,7beta))-

97. Ac-34139

98. As-78017

99. N-butylscopolammonium Bromide [mi]

100. Smr004705104

101. Hyoscine Butylbromide [ep Monograph]

102. Butylscopolamine Bromide [green Book]

103. F17660

104. A884250

105. J-008603

106. Sr-01000759230-3

107. N-butyl Scopolamine Bromide (n-butyl Hyoscine Bromide)

108. (-)-scopolamine N-butyl Bromide, >=98% (tlc), Powder

109. Hyoscine Butylbromide, British Pharmacopoeia (bp) Reference Standard

110. Hyoscine Butylbromide, European Pharmacopoeia (ep) Reference Standard

111. (1r,2r,4s,5s,7s)-9-butyl-7-{[(2s)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane Bromide

112. (2r,4s,5s,7s)-9-butyl-7-{[(2s)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane Bromide

113. [(1s,2s,4r,5r)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate;bromide

114. 1-alpha-h,5-alpha-h-tropanium, 8-butyl-6-beta,7-beta-epoxy-3-alpha-hydroxy-, Bromide, (-)-tropate

115. 3-oxa-9-azoniatricyclo(3.3.1.0 Sup(2,4))nonane, 9-butyl-7-((2s)-3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, Bromide (1:1),(1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)-

2.4 Create Date
2006-06-15
3 Chemical and Physical Properties
Molecular Weight 440.4 g/mol
Molecular Formula C21H30BrNO4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass439.13582 g/mol
Monoisotopic Mass439.13582 g/mol
Topological Polar Surface Area59.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Muscarinic Antagonists

Drugs that bind to but do not activate MUSCARINIC RECEPTORS, thereby blocking the actions of endogenous ACETYLCHOLINE or exogenous agonists. Muscarinic antagonists have widespread effects including actions on the iris and ciliary muscle of the eye, the heart and blood vessels, secretions of the respiratory tract, GI system, and salivary glands, GI motility, urinary bladder tone, and the central nervous system. (See all compounds classified as Muscarinic Antagonists.)


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.)