CAS 76801-93-9

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Also known as: 76801-93-9, 5-amino-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide, 5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide, 5-amino-2,4,6-triiodo-n,n'-bis(2,3-dihydroxypropyl)isophthalamide, 5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide, 5-amino-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Molecular Formula

C₁₄H₁₈I₃N₃O₆

Molecular Weight

705.02 g/mol

InChI Key

KAEGSAWWVYMWIQ-UHFFFAOYSA-N

FDA UNII

5046WWA5VH

1 2D Structure

CAS 76801-93-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)

2.1.3 InChI Key

KAEGSAWWVYMWIQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NCC(CO)O)I

2.2 Other Identifiers

2.2.1 UNII

5046WWA5VH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 76801-93-9

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

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

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

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

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

7. 5046wwa5vh

8. 3,5-bis(2,3-dihydroxypropylaminocarbonyl)-2,4,6-triiodoaniline

9. Mfcd08063355

10. 1,3-benzenedicarboxamide, 5-amino-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-

11. (+/-)-5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

12. 5-amino-n,n`-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

13. Usp Iohexol Related Compound B

14. Iohexol Impurity J [ep]

15. Unii-5046wwa5vh

16. Usp Iohexol Related Compound B [usp]

17. Usp Iohexol Related Compound B Rs [usp]

18. Iohexol Related Compound B

19. Ioversol Related Compound A

20. Schembl619959

21. Dtxsid90998124

22. Bcp26337

23. Akos015900512

24. Ac-2655

25. Iohexol Impurity J [ep Impurity]

26. 5-amino-n,n Inverted Exclamation Mark -bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

27. As-15824

28. Sy002417

29. Db-029057

30. Iohexol Related Compound B [usp-rs]

31. Cs-0149660

32. Ft-0641609

33. Ioversol Related Compound A [usp-rs]

34. 801a939

35. A838834

36. Iohexol Related Compound B [usp Impurity]

37. Ioversol Related Compound A [usp Impurity]

38. Q-101937

39. Q27260752

40. 5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisopthalamide

41. 5-amino-n,n'-bis-(2,3-dihydroxypropyl)-2,4,6-triiodoisophtalamide

42. 5-amino-2,4,6-triiodo-n,n'-bis(2,3-dihydroxypropyl)-isophthalamide

43. 5-amino-n,n`-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenediformamide

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈I₃N₃O₆
Molecular Weight	705.02 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	704.8330 g/mol
Monoisotopic Mass	704.8330 g/mol
Topological Polar Surface Area	165 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	449
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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