Iothalamate sodiumProduct ingredient for Iothalamic acid
- Name
- Iothalamate sodium
- Drug Entry
- Iothalamic acid
Iothalamic acid is an iodine containing organic anion used as a diagnostic contrast agent.
- Accession Number
- DBSALT001421
- Structure
Structure for Iothalamate sodium (DBSALT001421)
- Synonyms
- Not Available
- UNII
- KDN276D83N
- CAS Number
- 1225-20-3
- Weight
- Average: 635.898
Monoisotopic: 635.75159 - Chemical Formula
- C11H8I3N2NaO4
- InChI Key
- WCIMWHNSWLLELS-UHFFFAOYSA-M
- InChI
- InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1
- IUPAC Name
- sodium N-[3-carboxy-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)phenyl]ethanecarboximidate
- SMILES
- [Na+].CN=C(O)C1=C(I)C(C(O)=O)=C(I)C(N=C(C)[O-])=C1I
- External Links
- ChemSpider
- 13995
- ChEMBL
- CHEMBL1097620
- Predicted Properties
Property Value Source Water Solubility 0.0272 mg/mL ALOGPS logP 2.71 ALOGPS logP 3.36 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 2.45 Chemaxon pKa (Strongest Basic) 3.46 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 105.31 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 114.07 m3·mol-1 Chemaxon Polarizability 38.75 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon