3,5-Diacetamido-2,4,6-triiodo-N-methyl-N((methyl(D-gluco-2,3,4,5,6-pentahydroxyhexyl)carbamoyl)methyl)benzamide

Base Information

• Chemical Name: 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N((methyl(D-gluco-2,3,4,5,6-pentahydroxyhexyl)carbamoyl)methyl)benzamide
• CAS No.: 97702-82-4
• Molecular Formula: C21H29I3N4O9
• Molecular Weight: 862.1898
• UNII: 4DSD895OGC
• DSSTox Substance ID: DTXSID601024778
• Wikidata: Q27259454
• NCI Thesaurus Code: C83830
• ChEMBL ID: CHEMBL3989473
• Mol file: 97702-82-4.mol

Synonyms:iosarcol;Melitrast;N'-(3,5-bis(acetylamino)-2,4,6-triiodobenzoyl)sarcosinyl-N-methylglucamide

Chemical Property of 3,5-Diacetamido-2,4,6-triiodo-N-methyl-N((methyl(D-gluco-2,3,4,5,6-pentahydroxyhexyl)carbamoyl)methyl)benzamide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1072.6°Cat760mmHg
• Flash Point: 602.5°C
• PSA: 206.95000
• Density: 2.141g/cm³
• LogP: 0.68250
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 861.9069
• Heavy Atom Count: 37
• Complexity: 796

Purity/Quality:

97% ^*data from raw suppliers

Iosarcol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)N(C)CC(C(C(C(CO)O)O)O)O)I)NC(=O)C)I
• Isomeric SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)I)NC(=O)C)I
• Uses: Iosarcol is used in the comparative study of the binding or iosarcol, iopamidol, iopromide, and iohexal to human serum albumin. Also, the are used in rapid screening for exposure to non-target pharmaceuticals in wastewater by combining HRMS-based suspect screening and exposure modeling