Basic information
- CAS
40590-66-7- Standard SMILES
CC(=O)Nc1c(I)c(CC(=O)NCCO)c(I)c(C(=O)O)c1I- InChIKey
AMZAGJCNCHZARH-UHFFFAOYSA-N- Molecular formula
- C13H13I3N2O5
- Average molar mass
- 657.97 g/mol
- Monoisotopic mass
- 657.7959
Names & identifiers
- Preferred name
- Benzoic acid, 3-acetamido-5-(2-hydroxyethylcarbamoylmethyl)-2,4,6-triiodo-
- IUPAC
- 3-acetamido-5-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,4,6-triiodobenzoic acid
- English name
- 3-(Acetylamino)-5-[2-[(2-hydroxyethyl)amino]-2-oxoethyl]-2,4,6-triiodobenzoic acid
- Molecular formula
- C13H13I3N2O5
- Molecular weight
- 657.97
Names & synonyms
BRN 278148740590-66-7BENZOIC ACID, 3-ACETAMIDO-5-(2-HYDROXYETHYLCARBAMOYLMETHYL)-2,4,6-TRIIODO-Acetanilide, 3-carboxy-5-(2-hydroxyethylcarbamoylmethyl)-2,4,6-triiodo-RefChem:327173DTXSID609609993-[(1-Hydroxyethylidene)amino]-5-{2-hydroxy-2-[(2-hydroxyethyl)imino]ethyl}-2,4,6-triiodobenzoic acid3-(Acetylamino)-5-[2-[(2-hydroxyethyl)amino]-2-oxoethyl]-2,4,6-triiodobenzoic acidBenzoic acid, 3-(acetylamino)-5-[2-[(2-hydroxyethyl)amino]-2-oxoethyl]-2,4,6-triiodo-
Database identifiers
- CAS
40590-66-7- PubChem CID
- 38529
- DTXSID
DTXSID60960999- Nikkaji
- J41.224D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 465
Physicochemical properties
- Boiling point
- 741.6 · 741.6±60.0 °C(Predicted)
- Density
- 2.432 · 2.432±0.06 g/cm3(Predicted)
- pka
- 1.07 · 1.07±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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