Basic information
- CAS
22708-51-6- Standard SMILES
CCC(Cc1cccc(NC(=O)c2c(I)cc(I)c(N(C)C(C)=O)c2I)c1)C(=O)O- InChIKey
XIIRYRVUZWCCQV-UHFFFAOYSA-N- Molecular formula
- C21H21I3N2O4
- Average molar mass
- 746.1 g/mol
- Monoisotopic mass
- 745.8635
Names & identifiers
- Preferred name
- Hydrocinnamic acid, m-(3-(N-methylacetamido)-2,4,6-triiodobenzamido)-alpha-ethyl-
- IUPAC
- 2-[[3-[[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid
Names & synonyms
BRN 2793919m-(3-(N-Methylacetamido)-2,4,6-triiodobenzamido)-alpha-ethylhydrocinnamic acid22708-51-6Benzenepropanoic acid, 3-((3-(acetylmethylamino)-2,4,6-triiodobenzoyl)amino)-alpha-ethyl-Hydrocinnamic acid, m-(3-(N-methylacetamido)-2,4,6-triiodobenzamido)-alpha-ethyl-RefChem:348317DTXSID809453842-[(3-{[{3-[Acetyl(methyl)amino]-2,4,6-triiodophenyl}(hydroxy)methylidene]amino}phenyl)methyl]butanoic acid2-{[3-({Hydroxy[2,4,6-triiodo-3-(N-methylacetamido)phenyl]methylidene}amino)phenyl]methyl}butanoic acid
Database identifiers
- CAS
22708-51-6- PubChem CID
- 64849
- DTXSID
DTXSID80945384
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 635
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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