Iotroxate meglumineProduct ingredient for Iotroxic acid
- Name
- Iotroxate meglumine
- Drug Entry
- Iotroxic acid
Iotroxic acid is a contrast medium molecule.
- Accession Number
- DBSALT002658
- Structure
Structure for Iotroxate meglumine (DBSALT002658)
- Synonyms
- Iotroxic acid meglumine / Meglumine iotroxinate
- External IDs
- SH 273
- UNII
- 389136RRO0
- CAS Number
- 68890-05-1
- Weight
- Average: 1411.033
Monoisotopic: 1410.63872 - Chemical Formula
- C29H35I6N3O14
- InChI Key
- WLQIGBUDSUVJCO-WZTVWXICSA-N
- InChI
- InChI=1S/C22H18I6N2O9.C7H17NO5/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36);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-{2-[2-(2-{[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]methoxy}ethoxy)ethoxy]acetamido}-2,4,6-triiodobenzoic acid
- SMILES
- CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)C1=C(I)C(NC(=O)COCCOCCOCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I
- External Links
- ChemSpider
- 106561
- Predicted Properties
Property Value Source Water Solubility 0.0047 mg/mL ALOGPS logP 3.42 ALOGPS logP 6.74 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 2.02 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 160.49 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 198.51 m3·mol-1 Chemaxon Polarizability 77.02 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon