CAS 31127-80-7

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Also known as: 31127-80-7, 5-acetamido-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide, 5-acetamido-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide, Iohexol related compound a, 5-(acetamido)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide, 1,3-benzenedicarboxamide, 5-(acetylamino)-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-

Molecular Formula

C₁₆H₂₀I₃N₃O₇

Molecular Weight

747.06 g/mol

InChI Key

BHCBLTRDEYPMFZ-UHFFFAOYSA-N

FDA UNII

BK2UH2P436

1 2D Structure

CAS 31127-80-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-acetamido-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

2.1.2 InChI

InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)

2.1.3 InChI Key

BHCBLTRDEYPMFZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I

2.2 Other Identifiers

2.2.1 UNII

BK2UH2P436

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 31127-80-7

2. 5-acetamido-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

3. 5-acetamido-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

4. Iohexol Related Compound A

5. 5-(acetamido)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

6. 1,3-benzenedicarboxamide, 5-(acetylamino)-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-

7. Iodixanol Related Compound B

8. 5-acetylamino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

9. 5-(acetylamino)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

10. 5-acetamido-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

11. Bk2uh2p436

12. Mfcd08063354

13. Isophthalamide, 5-acetamido-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-

14. (+/-)-5-(acetylamino)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

15. 1,3-benzenedicarboxamide, 5-(acetylamino)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-

16. Iodixanol Impurity B [ep]

17. Unii-bk2uh2p436

18. Iohexol Related Compound A [usp]

19. Iohexol Impurity A

20. Iohexol Specified Impurity A [ep]

21. 66108-90-5

22. Iodixanol Related Compound B [usp]

23. Hydrolysate

24. Iohexol Related Compound A Rs [usp]

25. Schembl619944

26. Dtxsid20953226

27. Bcp21172

28. Ac7510

29. 5-acetylamino-n,n'-bis-(2,3-dihydroxy-propyl)-2,4,6-triiodo-isophthalamide

30. Akos015900494

31. Ab43488

32. Ac-2654

33. 5-(acetamido)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiono-1,3-benzenedicarboxamide

34. Iohexol Impurity A [ep Impurity]

35. As-74207

36. Sy002416

37. Iodixanol Impurity B [ep Impurity]

38. Db-047970

39. Iohexol Related Compound A [usp-rs]

40. Cs-0188286

41. Ft-0638951

42. 127a807

43. A820731

44. Iohexol Related Compound A [usp Impurity]

45. Iodixanol Related Compound B [usp Impurity]

46. Q27274719

47. 5-acetamido-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodois

48. 5-acetamido-2,4,6-triiodo-n,n'-bis(2,3-dihydroxypropyl)isophthalamide

49. 5-acetamido-n,n`-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

50. 5-acetylamino-n,n'-bis-(2,3-dihydroxypropyl)-2,4,6-triiodo Isophthalamide

51. 5-(acetamido)-n,n\'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

52. 5-acetamido-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

53. 5-acetamido-n,n?-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

54. 5-acetamino-n,n'-bis-(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzene-dicarboxamide

55. 5-acetylamino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

56. N1,n3-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide

57. 5-acetamido-n,n Inverted Exclamation Mark -bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

58. 5-acetamido-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-benzene-1,3-dicarboxamide;5-(acetamido)-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

59. N~1~,n~3~-bis(2,3-dihydroxypropyl)-5-[(1-hydroxyethylidene)amino]-2,4,6-triiodobenzene-1,3-dicarboximidic Acid

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀I₃N₃O₇
Molecular Weight	747.06 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	746.8435 g/mol
Monoisotopic Mass	746.8435 g/mol
Topological Polar Surface Area	168 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	546
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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