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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 581-88-4, Debrisoquine sulfate, Declinax, Isocaramidine sulfate, Equitonil, Debrisoquin sulfate [usan]

Molecular Formula

C₂₀H₂₈N₆O₄S

Molecular Weight

448.5 g/mol

InChI Key

CAYGYVYWRIHZCQ-UHFFFAOYSA-N

FDA UNII

Q94064N9NW

1 2D Structure

Debrisoquin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid

2.1.2 InChI

InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)

2.1.3 InChI Key

CAYGYVYWRIHZCQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CC2=CC=CC=C21)C(=N)N.C1CN(CC2=CC=CC=C21)C(=N)N.OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

Q94064N9NW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 581-88-4

2. Debrisoquine Sulfate

3. Declinax

4. Isocaramidine Sulfate

5. Equitonil

6. Debrisoquin Sulfate [usan]

7. Debrisoquin Hemisulfate

8. Debrisoquinsulfate

9. Debrisoquine Sulphate

10. Debrisoquin Sulphate

11. Debrisoquin (sulfate)

12. Ro 5-3307/1

13. 2(1h)-isoquinolinecarboximidamide, 3,4-dihydro-, Sulfate (2:1)

14. Q94064n9nw

15. Nsc-139330

16. 3,4-dihydro-2(1h)-isoquinolinecarboxamidine Sulfate (2:1)

17. Debrisoquine Sulfate; Isocaramidine Sulfate

18. Pasiron-t

19. 1,2,3,4-tetrahydro-isoquinoline-2-carboxamidine Sulfate

20. Debrisoquin Sulfate (usan)

21. Dsstox_cid_27755

22. Dsstox_rid_82532

23. Dsstox_gsid_47775

24. 3,4-dihydro-1h-isoquinoline-2-carboximidamide;sulfuric Acid

25. Chebi:50973

26. Ro 5-3307

27. Ncgc00016513-01

28. Cas-581-88-4

29. Einecs 209-472-4

30. Nsc 139330

31. Unii-q94064n9nw

32. Declinax (tn)

33. Prestwick_690

34. Schembl122316

35. Chembl1593558

36. Debrisoquin Sulfate [mi]

37. Dtxsid2047775

38. Hms1569k05

39. Hms2096k05

40. Hms3713k05

41. Tox21_110468

42. Debrisoquine Sulfate [mart.]

43. Mfcd00941496

44. Debrisoquine Sulfate [who-dd]

45. Akos026751495

46. Tox21_110468_1

47. Ccg-220372

48. Ncgc00016513-05

49. As-16854

50. Ft-0665523

51. Ro-5-3307/1

52. D03664

53. Sr-01000872657

54. Sr-01000872657-1

55. 3,4-dihydro-2(1h)-isoquinolinecarboxamide Hemisulfate

56. Q27122265

57. 3,4-dihydroisoquinoline-2(1h)-carboximidamide Hemisulfate

58. 3,4-dihydro-2(1h)-isoquinolinecarboxamidine Sulphate (2:1)

59. 2(1h)-isoquinolinecarboximidamide, 3,4-dihydro-, Sulphate (2:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈N₆O₄S
Molecular Weight	448.5 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	448.18927457 g/mol
Monoisotopic Mass	448.18927457 g/mol
Topological Polar Surface Area	189 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	284
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