Basic information
- CAS
86166-45-2- Standard SMILES
CCCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I- InChIKey
OVXVLLCJRMBEDK-UHFFFAOYSA-N- Molecular formula
- C13H14I3NO3
- Average molar mass
- 612.97 g/mol
- Monoisotopic mass
- 612.8108
Names & identifiers
- Preferred name
- Benzoic acid, 3-hexanamido-2,4,6-triiodo-
- IUPAC
- 3-(hexanoylamino)-2,4,6-triiodobenzoic acid
Names & synonyms
3-Hexanamido-2,4,6-triiodobenzoic acidBENZOIC ACID, 3-HEXANAMIDO-2,4,6-TRIIODO-86166-45-2BRN 34177013-Caproylamino-2,4,6-triiodobenzoic acidBenzoic acid, 2,4,6-triiodo-3-((1-oxohexyl)amino)-DTXSID00235431
Database identifiers
- CAS
86166-45-2- PubChem CID
- 55477
- DTXSID
DTXSID00235431- Nikkaji
- J87.212A
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 354
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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