Basic information
- CAS
67049-60-9- Standard SMILES
CCCCC(=O)Nc1c(I)c(NC(=O)CCCC)c(I)c(C(=O)O)c1I- InChIKey
GGFOCZVPIOWRFB-UHFFFAOYSA-N- Molecular formula
- C17H21I3N2O4
- Average molar mass
- 698.07 g/mol
- Monoisotopic mass
- 697.8635
Names & identifiers
- Preferred name
- Benzoic acid, 3,5-divaleramido-2,4,6-triiodo-
- IUPAC
- 2,4,6-triiodo-3,5-bis(pentanoylamino)benzoic acid
- English name
- 3,5-Bis(valerylamino)-2,4,6-triiodobenzoic acid
- Molecular formula
- C17H21I3N2O4
- Molecular weight
- 698.07
Names & synonyms
BENZOIC ACID, 3,5-DIVALERAMIDO-2,4,6-TRIIODO-67049-60-9BRN 34860923,5-Divaleramido-2,4,6-triiodobenzoic acid2,4,6-triiodo-3,5-dipentanamidobenzoic acidDTXSID202173303,5-Bis(valerylamino)-2,4,6-triiodobenzoic acidBenzoic acid, 2,4,6-triiodo-3,5-bis[(1-oxopentyl)amino]-
Database identifiers
- CAS
67049-60-9- PubChem CID
- 49079
- DTXSID
DTXSID20217330- Nikkaji
- J83.391F
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 470
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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