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

HCID 33217

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Basic information

CAS: 25901-45-5
Standard SMILES: CCC(=O)NCc1c(I)c(NC(=O)CCCCCC(=O)Nc2c(I)c(CNC(=O)CC)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I
InChIKey: BTEMSWZIWBJGBC-UHFFFAOYSA-N
Molecular formula: C29H30I6N4O8
Average molar mass: 1,324 g/mol
Monoisotopic mass: 1,323.6332

Names & identifiers

Preferred name: Benzoic acid, 3,3'-(pimeloyldiimino)bis(5-(propionamidomethyl)-2,4,6-triiodo-
IUPAC: 3-[[7-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-7-oxoheptanoyl]amino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid

Names & synonyms

BRN 2800721BENZOIC ACID, 3,3'-(PIMELOYLDIIMINO)BIS(5-(PROPIONAMIDOMETHYL)-2,4,6-TRIIODO-25901-45-5DTXSID101805643,3'-(Pimeloyldiimino)bis(5-(propionamidomethyl)-2,4,6-triiodobenzoic acid)RefChem:326959DTXCID501030553,3'-[(1,7-Dioxoheptane-1,7-diyl)bis(azanediyl)]bis[2,4,6-triiodo-5-(propanamidomethyl)benzoic acid]

Database identifiers

CAS: 25901-45-5
PubChem CID: 33217
DTXSID: DTXSID10180564
Nikkaji: J83.496C

Properties

Computed structural properties

XLogP: 5.2
Topological polar surface area: 191 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 16
Heavy atoms: 47
Formal charge: 0
Complexity: 1,050

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