Cystografin
[CAS# 7170-91-4]

Identification

• Name: Cystografin
• Synonyms: 3,5-Diacetamido-2,4,6-Triiodo-Benzoic Acid; (2R,3R,4R,5S)-6-Methylaminohexane-1,2,3,4,5-Pentol; Diatrizoate Meglumine (Usp); M5266_Sigma
• Molecular Formula: C₁₈H₂₆I₃N₃O₉
• Molecular Weight: 809.13
• CAS Registry Number: 7170-91-4
• SMILES: [C@H](O)([C@H](O)[C@H](O)CO)[C@@H](O)CNC.CC(=O)NC1=C(I)C(=C(I)C(=C1I)NC(=O)C)C(=O)O
• 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
• InChIKey: MIKKOBKEXMRYFQ-WZTVWXICSA-N

Properties

• Boiling point: 614.1°C at 760 mmHg (Cal.)
• Flash point: 325.2°C (Cal.)