Tyropanoate sodiumProduct ingredient for Tyropanoic acid

Name
Tyropanoate sodium
Drug Entry
Tyropanoic acid

Tyropanoic acid is a radiocontrast agent used in cholecystography, the X-ray diagnosis of gallstones under the trade names include Bilopaque, Lumopaque, Tyropaque, and Bilopac. The molecule contains three heavy iodine atoms which obstruct X-rays in the same way as the calcium in bones, which results in a visible image 9.

Accession Number
DBSALT001341
Structure
Synonyms
Sodium tyropanoate
UNII
XRJ0P5FAYO
CAS Number
7246-21-1
Weight
Average: 663.008
Monoisotopic: 662.82402
Chemical Formula
C15H17I3NNaO3
InChI Key
KTVKGXZZBQCBGD-UHFFFAOYSA-M
InChI
InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1
IUPAC Name
sodium N-[3-(2-carboxy-2-ethylethyl)-2,4,6-triiodophenyl]butanecarboximidate
SMILES
[Na+].CCCC([O-])=NC1=C(I)C=C(I)C(CC(CC)C(O)=O)=C1I
ChemSpider
22138
ChEBI
32273
ChEMBL
CHEMBL1200899
Wikipedia
Tyropanoic_acid
Predicted Properties
PropertyValueSource
Water Solubility0.00201 mg/mLALOGPS
logP4.65ALOGPS
logP6.94Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)2.44Chemaxon
pKa (Strongest Basic)-0.34Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.72 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity126.63 m3·mol-1Chemaxon
Polarizability44.89 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon