Basic information
- CAS
85-16-5- Standard SMILES
CCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C(=O)O)c1I- InChIKey
OIXRDAZPDINJPT-UHFFFAOYSA-N- Molecular formula
- C13H13I3N2O4
- Average molar mass
- 641.97 g/mol
- Monoisotopic mass
- 641.8009
Names & identifiers
- Preferred name
- 2,4,6-Triiodo-3,5-bis((1-oxopropyl)amino)benzoic acid
- IUPAC
- 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid
- English name
- 3,5-Bis(propionylamino)-2,4,6-triiodobenzoic acid
- Molecular formula
- C13H13I3N2O4
- Molecular weight
- 641.97
Names & synonyms
Diprotrizoic acid85-16-53CD7R3856CDTXSID00234045RefChem:1059629DTXCID001565362,4,6-Triiodo-3,5-bis((1-oxopropyl)amino)benzoic acidDiprotrizoateMiokon acidDiproconAcidum diprotrizoicum3,5-Dipropionamido-2,4,6-triiodobenzoic acid
Show more names
2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid3,5-Bis(propionylamino)-2,4,6-triiodobenzoic acid2,4,6-Triiodo-3,5-bis[(1-oxopropyl)amino]benzoic acidBenzoic acid, 2,4,6-triiodo-3,5-bis[(1-oxopropyl)amino]-
BRN 2777693UNII-3CD7R3856C2,4,6-triiodo-3,5-dipropanamidobenzoic acid2,4,6-Triiod-3,5-bis(propionylamino)benzoesaeureSCHEMBL1859049CHEMBL2110863BENZOIC ACID, 3,5-DIPROPIONAMIDO-2,4,6-TRIIODO-Benzoic acid, 2,4,6-triiodo-3,5-bis((1-oxopropyl)amino)-
Database identifiers
- CAS
85-16-5- PubChem CID
- 6798
- DTXSID
DTXSID00234045- ChEMBL
CHEMBL2110863
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 417
Physicochemical properties
- Melting point
- 340 °C · >340 °C
- Boiling point
- 623.4 · 623.4±55.0 °C(Predicted)
- Density
- 2.401 · 2.401±0.06 g/cm3(Predicted)
- pka
- 0.88 · 0.88±0.10(Predicted)
- FDA UNII
- 3 CD7R3856C · 3CD7R3856C
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
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Related reactions
0 records
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Compound notes
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