CAS 77868-40-7

1 2D Structure

CAS 77868-40-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C16H20I3N3O8/c17-11-9(15(29)20-1-6(26)3-23)12(18)14(22-8(28)5-25)13(19)10(11)16(30)21-2-7(27)4-24/h6-7,23-27H,1-5H2,(H,20,29)(H,21,30)(H,22,28)

2.1.3 InChI Key

ZPJJDGLVOWPGAN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 77868-40-7

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

3. 1,3-benzenedicarboxamide,n,n'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)amino]-2,4,6-triiodo-

4. Schembl5030922

5. Dtxsid30447909

6. Bcp33124

7. Akos030254977

8. Ag-h-12138

9. 1,3-benzenedicarboxamide,n,n'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)amino]-2,4,6-triiodo

10. Ac-30726

11. N,n'-bis-(2,3-dihydroxypropyl)-5-glycolamido-2,4,6-triiodoisophthalamide

12. Ioversol Hydrolysate;n,n'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide

13. N,n-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀I₃N₃O₈
Molecular Weight	763.06 g/mol
XLogP3	-2.9
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	762.8385 g/mol
Monoisotopic Mass	762.8385 g/mol
Topological Polar Surface Area	188 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	562
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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