Benzoic acid, 3,3'-(azelaoyldiimino)bis(5-(butyramidomethyl)-2,4,6-triiodo-

HCID 33222

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Basic information

CAS: 25903-31-5
Standard SMILES: CCCC(=O)NCc1c(I)c(NC(=O)CCCCCCCC(=O)Nc2c(I)c(CNC(=O)CCC)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I
InChIKey: ZVVAYUDTNDEEJR-UHFFFAOYSA-N
Molecular formula: C33H38I6N4O8
Average molar mass: 1,380.1 g/mol
Monoisotopic mass: 1,379.6958

Names & identifiers

Preferred name: Benzoic acid, 3,3'-(azelaoyldiimino)bis(5-(butyramidomethyl)-2,4,6-triiodo-
IUPAC: 3-[(butanoylamino)methyl]-5-[[9-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid

Names & synonyms

25903-31-5BENZOIC ACID, 3,3'-(AZELAOYLDIIMINO)BIS(5-(BUTYRAMIDOMETHYL)-2,4,6-TRIIODO-3,3'-(Azelaoyldiimino)bis(5-(butyramidomethyl)-2,4,6-triiodobenzoic acid)DTXSID80180571RefChem:326943DTXCID201030623,3'-[(1,9-Dioxononane-1,9-diyl)bis(azanediyl)]bis[5-(butanamidomethyl)-2,4,6-triiodobenzoic acid]

Database identifiers

CAS: 25903-31-5
PubChem CID: 33222
DTXSID: DTXSID80180571
Nikkaji: J73.855G

Properties

Computed structural properties

XLogP: 7
Topological polar surface area: 191 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 20
Heavy atoms: 51
Formal charge: 0
Complexity: 1,120

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