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

HCID 33209

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Basic information

CAS: 25901-36-4
Standard SMILES: CC(=O)NCc1c(I)c(NC(=O)CCCCCCCCC(=O)Nc2c(I)c(CNC(C)=O)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I
InChIKey: QCEJZFJEMZXPRD-UHFFFAOYSA-N
Molecular formula: C30H32I6N4O8
Average molar mass: 1,338 g/mol
Monoisotopic mass: 1,337.6488

Names & identifiers

Preferred name: Benzoic acid, 3,3'-(sebacoyldiimino)bis(5-(acetamidomethyl)-2,4,6-triiodo-
IUPAC: 3-(acetamidomethyl)-5-[[10-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-10-oxodecanoyl]amino]-2,4,6-triiodobenzoic acid

Names & synonyms

BRN 2800708BENZOIC ACID, 3,3'-(SEBACOYLDIIMINO)BIS(5-(ACETAMIDOMETHYL)-2,4,6-TRIIODO-25901-36-4DTXSID801805563,3'-(Sebacoyldiimino)bis(5-(acetamidomethyl)-2,4,6-triiodobenzoic acid)RefChem:326961DTXCID201030473,3'-[(1,10-Dioxodecane-1,10-diyl)bis(azanediyl)]bis[5-(acetamidomethyl)-2,4,6-triiodobenzoic acid]

Database identifiers

CAS: 25901-36-4
PubChem CID: 33209
DTXSID: DTXSID80180556
Nikkaji: J83.513G

Properties

Computed structural properties

XLogP: 5.9
Topological polar surface area: 191 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 17
Heavy atoms: 48
Formal charge: 0
Complexity: 1,070

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