Diatrizoate meglumineProduct ingredient for Diatrizoate

Name
Diatrizoate meglumine
Drug Entry
Diatrizoate

A commonly used x-ray contrast medium. As diatrizoate meglumine and as Diatrizoate sodium, it is used for gastrointestinal studies, angiography, and urography.

Accession Number
DBSALT000844
Structure
Synonyms
Diatrizoate meglumine / Diatrizoate methylglucamine / Meglumine amidotrizoate / Meglumine diatrizoate / Methylglucamine diatrizoate / Urografic acid methylglucamine salt
UNII
3X9MR4N98U
CAS Number
131-49-7
Weight
Average: 809.1272
Monoisotopic: 808.880309705
Chemical Formula
C18H26I3N3O9
InChI Key
MIKKOBKEXMRYFQ-WZTVWXICSA-N
InChI
InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
IUPAC Name
methyl[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium 3,5-diacetamido-2,4,6-triiodobenzoate
SMILES
C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)NC1=C(I)C(C([O-])=O)=C(I)C(NC(C)=O)=C1I
KEGG Drug
D02015
PubChem Compound
8566
ChemSpider
8248
ChEBI
31812
ChEMBL
CHEMBL1200839
Wikipedia
Diatrizoate
Predicted Properties
PropertyValueSource
Water Solubility0.226 mg/mLALOGPS
logP0.63ALOGPS
logP2.89Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.17Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area98.33 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity113.96 m3·mol-1Chemaxon
Polarizability38.12 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon