Iothalamate meglumineProduct ingredient for Iothalamic acid
- Name
- Iothalamate meglumine
- Drug Entry
- Iothalamic acid
Iothalamic acid is an iodine containing organic anion used as a diagnostic contrast agent.
- Accession Number
- DBSALT001235
- Structure
Structure for Iothalamate meglumine (DBSALT001235)
- Synonyms
- Not Available
- UNII
- XUW72GOP7W
- CAS Number
- 13087-53-1
- Weight
- Average: 809.131
Monoisotopic: 808.88031 - Chemical Formula
- C18H26I3N3O9
- InChI Key
- VLHUSFYMPUDOEL-WZTVWXICSA-N
- InChI
- InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,18)(H,16,17)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
- IUPAC Name
- (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
- SMILES
- CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
- External Links
- ChemSpider
- 570994
- ChEBI
- 31714
- ChEMBL
- CHEMBL1201125
- Wikipedia
- Iotalamic_acid
- Predicted Properties
Property Value Source Water Solubility 0.123 mg/mL ALOGPS logP 2.27 ALOGPS logP 2.73 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 2.13 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.5 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 102.24 m3·mol-1 Chemaxon Polarizability 38.58 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