Benzoic acid, 3,3'-(oxybis(ethyleneoxyethylenecarbonylimino))bis(5-(methylcarbamoyl)-2,4,6-triiodo-

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Basic information

CAS: 51211-02-0
Standard SMILES: CNC(=O)c1c(I)c(NC(=O)CCOCCOCCOCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I
InChIKey: IADUEKFIZPXZGK-UHFFFAOYSA-N
Molecular formula: C28H28I6N4O11
Average molar mass: 1,358 g/mol
Monoisotopic mass: 1,357.6023

Names & identifiers

Preferred name: Benzoic acid, 3,3'-(oxybis(ethyleneoxyethylenecarbonylimino))bis(5-(methylcarbamoyl)-2,4,6-triiodo-
IUPAC: 3-[3-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

Names & synonyms

BRN 280076751211-02-0Benzoic acid, 3,3'-(oxybis(ethyleneoxyethylenecarbonylimino))bis(5-(methylcarbamoyl)-2,4,6-triiodo-RefChem:326955DTXSID809654863,3'-{Oxybis[(ethane-2,1-diyl)oxy(1-hydroxyprop-3-yl-1-ylidene)azanylylidene]}bis{5-[hydroxy(methylimino)methyl]-2,4,6-triiodobenzoic acid}3,3'-{Oxybis[ethane-2,1-diyloxy(1-hydroxypropan-3-yl-1-ylidene)azanylylidene]}bis{5-[hydroxy(methylimino)methyl]-2,4,6-triiodobenzoic acid}

Database identifiers

CAS: 51211-02-0
PubChem CID: 39934
DTXSID: DTXSID80965486

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 219 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 11
Rotatable bonds: 18
Heavy atoms: 49
Formal charge: 0
Complexity: 1,090

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Compound notes

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