CAS 60166-98-5

1 2D Structure

CAS 60166-98-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChI Key

FVLWRKHQMFPOQE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

JK9TZ8JY3W

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 60166-98-5

2. Jk9tz8jy3w

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

4. Iopamidol Related Compound A [usp-rs]

5. (n,n'-bis-(1,3-dihydroxy-2-propyl)-5-amino-2,4,6-triiodoiso-phthalamide

6. 5-amino-n1,n3-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodoisophthalamide

7. 5-amino-n,n'-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-2,4,6-triiodo-1,3-benzenedicarboxamide

8. 1,3-benzenedicarboxamide, 5-amino-n1,n3-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-

9. 6-hydroxy-3,4-dihydro-1h-quinolin-2-one N,n'-bis-(1,3-dihydroxy-2-propyl)-5-amino-2,4,6-triiodoisophthalamide)

10. Iopamidol Impurity A

11. Iopamidol Ep Impurity A

12. Unii-jk9tz8jy3w

13. Schembl2763618

14. Bcp34387

15. Iopamidol Related Compound A [usp]

16. Iopamidol Related Compound A [usp Impurity]

17. 5-amino-n,n'-bis(1,3-dihydroxy-2-propyl)-2,4,6-triiodoisophthalamide

18. 5-amino-n,n'-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-2,4,6-triiodobenzene-1,3-dicarboxamide

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	441
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	1

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