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

HCID 33218

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Basic information

CAS: 25901-46-6
Standard SMILES: CCC(=O)NCc1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(CNC(=O)CC)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I
InChIKey: BCISXCNQDJIIFJ-UHFFFAOYSA-N
Molecular formula: C28H28I6N4O8
Average molar mass: 1,310 g/mol
Monoisotopic mass: 1,309.6175

Names & identifiers

Preferred name: Benzoic acid, 3,3'-(adipoyldiimino)bis(5-(propionamidomethyl)-2,4,6-triiodo-
IUPAC: 3-[[6-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid

Names & synonyms

BRN 2800702BENZOIC ACID, 3,3'-(ADIPOYLDIIMINO)BIS(5-(PROPIONAMIDOMETHYL)-2,4,6-TRIIODO-25901-46-6DTXSID701805653,3'-(Adipoyldiimino)bis(5-(propionamidomethyl)-2,4,6-triiodobenzoic acid)RefChem:326941DTXCID101030563,3'-[(1,6-Dioxohexane-1,6-diyl)bis(azanediyl)]bis[2,4,6-triiodo-5-(propanamidomethyl)benzoic acid]

Database identifiers

CAS: 25901-46-6
PubChem CID: 33218
DTXSID: DTXSID70180565
Nikkaji: J73.798D

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 191 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 15
Heavy atoms: 46
Formal charge: 0
Complexity: 1,040

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