Benzoic acid, 3,3'-(adipoyldiimino)bis(5-(acetamidomethyl)-2,4,6-triiodo-

HCID 33210

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Basic information

CAS: 25901-37-5
Standard SMILES: CC(=O)NCc1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(CNC(C)=O)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I
InChIKey: GLRANBSLTPAMQG-UHFFFAOYSA-N
Molecular formula: C26H24I6N4O8
Average molar mass: 1,281.9 g/mol
Monoisotopic mass: 1,281.5862

Names & identifiers

Preferred name: Benzoic acid, 3,3'-(adipoyldiimino)bis(5-(acetamidomethyl)-2,4,6-triiodo-
IUPAC: 3-(acetamidomethyl)-5-[[6-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid

Names & synonyms

BRN 2800602BENZOIC ACID, 3,3'-(ADIPOYLDIIMINO)BIS(5-(ACETAMIDOMETHYL)-2,4,6-TRIIODO-25901-37-5DTXSID401805573,3'-(Adipoyldiimino)bis(5-(acetamidomethyl)-2,4,6-triiodobenzoic acid)RefChem:326939DTXCID801030483,3'-[(1,6-Dioxohexane-1,6-diyl)bis(azanediyl)]bis[5-(acetamidomethyl)-2,4,6-triiodobenzoic acid]

Database identifiers

CAS: 25901-37-5
PubChem CID: 33210
DTXSID: DTXSID40180557
Nikkaji: J73.795J

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 191 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 13
Heavy atoms: 44
Formal charge: 0
Complexity: 1,010

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