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Chemistry

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Also known as: 6153-33-9, Mebhydrolin napadisylate, Diazoline, Omeril, Diazolin, Incidal

Molecular Formula

C₄₈H₄₈N₄O₆S₂

Molecular Weight

841.1 g/mol

InChI Key

CJUOSBUQOWKEKJ-UHFFFAOYSA-N

FDA UNII

O5G04RB25M

1 2D Structure

Mebhydroline Napadisylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-1,5-disulfonic acid

2.1.2 InChI

InChI=1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)

2.1.3 InChI Key

CJUOSBUQOWKEKJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

O5G04RB25M

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Diazolin

2. Diazoline

3. Fabahistin

4. Incidal

5. Mebhydrolin Napadisylate

6. Mebhydroline 1,5-naphthalenedisulfonate

7. Omeril

2.3.2 Depositor-Supplied Synonyms

1. 6153-33-9

2. Mebhydrolin Napadisylate

3. Diazoline

4. Omeril

5. Diazolin

6. Incidal

7. Mebhydroline Napadisylate

8. Mebhydroline 1,5-naphthalenedisulfonate Salt

9. Mebhydrolin (napadisylate)

10. Mebhydroline 1,5-naphthalenedisulfonate

11. 5-benzyl-2-methyl-3,4-dihydro-1h-pyrido[4,3-b]indole;naphthalene-1,5-disulfonic Acid

12. O5g04rb25m

13. Mebhydrolin 1,5-naphtalenedisulfonate

14. Mebhydroline 1,5-naphtalenedisulfonate

15. Ncgc00017059-01

16. Diazolinum

17. Fabahistin

18. Cas-6153-33-9

19. Mebhydrolin Napadisilate (jan)

20. Mebhydrolin Napadisilate [jan]

21. 5-benzyl-2-methyl-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole Heminaphthalene-1,5-disulfonate

22. Mebhydrolinnapadisylate

23. Einecs 228-170-3

24. Unii-o5g04rb25m

25. Diazo-line

26. Mebhydrolin Napadisylate [jan]

27. Prestwick_605

28. Mebhydrolinenapadisylate

29. Dsstox_cid_25566

30. Dsstox_rid_80963

31. Dsstox_gsid_45566

32. 1,5-naphthalenedisulfonic Acid, Compd. With 2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)-1h-pyrido(4,3-b)indole (1:2)

33. Schembl541584

34. Chembl1324326

35. Dtxsid3045566

36. Chebi:31803

37. Hms1569k12

38. Hms2096k12

39. Hms3713k12

40. Hms3887g19

41. Hy-b1303

42. Tox21_110763

43. Mfcd00083420

44. S5018

45. Akos015896405

46. Ccg-220455

47. Cs-4851

48. Mebhydrolin Napadisilate [who-dd]

49. 1,5-naphthalenedisulfonic Acid, Compd. With 2,3,4,5-tetrahydro-5-benzyl-2-methyl-1h-pyrido(4,3-b)indol (1:2)

50. Ac-22580

51. As-13277

52. Db-049899

53. Ft-0650724

54. C75885

55. D01786

56. 153m339

57. A833282

58. Q27285367

59. Mebhydroline 1,5-naphthalenedisulfonate Salt [mi]

60. Mebhydroline 1,5-naphthalenedisulfonate Salt, Analytical Standard

61. 2-methyl-5-(phenylmethyl)-3,4-dihydro-1h-pyrido[4,3-b]indole; Naphthalene-1,5-disulfonic Acid

62. 5-benzyl-1,3,4,5-tetrahydro-2-methyl-2h-pyrido(4,3-b)indole, 1,5-naphthalenedisulfonate Salt

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₄₈N₄O₆S₂
Molecular Weight	841.1 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	840.30152761 g/mol
Monoisotopic Mass	840.30152761 g/mol
Topological Polar Surface Area	142 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	799
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	3