Basic information
- CAS
51134-97-5- Standard SMILES
CCCC(=O)NCc1c(I)c(NC(=O)CCOCCOCCOCCC(=O)Nc2c(I)c(CNC(=O)CCC)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I- InChIKey
IUBZUALWPQQYOQ-UHFFFAOYSA-N- Molecular formula
- C34H40I6N4O11
- Average molar mass
- 1,442.1 g/mol
- Monoisotopic mass
- 1,441.6962
Names & identifiers
- Preferred name
- Benzoic acid, 3,3'-(oxybis(ethyleneoxyethylenecarbonylimino))bis(5-(butyramidomethyl)-2,4,6-triiodo-
- IUPAC
- 3-[(butanoylamino)methyl]-5-[3-[2-[2-[3-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Names & synonyms
BRN 2800946Benzoic acid, 3,3'-(oxybis(ethyleneoxyethylenecarbonylimino))bis(5-(butyramidomethyl)-2,4,6-triiodo-51134-97-5DTXSID60199161RefChem:326954DTXCID901216523,3'-{Oxybis[ethane-2,1-diyloxy(1-oxopropane-3,1-diyl)azanediyl]}bis[5-(butanamidomethyl)-2,4,6-triiodobenzoic acid]
Database identifiers
- CAS
51134-97-5- PubChem CID
- 39908
- DTXSID
DTXSID60199161
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 219 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 24
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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