Basic information
- CAS
67093-13-4- Standard SMILES
CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)OCC(O)CO)c1I- InChIKey
NJAUFVDIJIFKIM-UHFFFAOYSA-N- Molecular formula
- C15H17I3N2O6
- Average molar mass
- 702.02 g/mol
- Monoisotopic mass
- 701.8221
Names & identifiers
- Preferred name
- Benzoic acid, 3-acetamido-5-acetamidomethyl-2,4,6-triiodo-, 2,3-dihydroxypropyl ester
- IUPAC
- 2,3-dihydroxypropyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
Names & synonyms
BRN 21889803-Acetamido-5-acetamidomethyl-2,4,6-triiodobenzoic acid 2,3-dihydroxypropyl esterB 659067093-13-4(2,3-Dihydroxypropyl) 5-acetamido-3-acetamidomethyl-2,4,6-triiodobenzoateBenzoic acid, 3-acetamido-5-acetamidomethyl-2,4,6-triiodo-, 2,3-dihydroxypropyl esterRefChem:327176DTXSID30986121N-(3-[(2,3-Dihydroxypropoxy)carbonyl]-5-{[(1-hydroxyethylidene)amino]methyl}-2,4,6-triiodophenyl)ethanimidic acid
Database identifiers
- CAS
67093-13-4- PubChem CID
- 49353
- DTXSID
DTXSID30986121- Nikkaji
- J71.594H
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 524
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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