Iofratol
[CAS# 141660-63-1]

Identification

• Name: Iofratol
• Synonyms: Iofratol [Inn]; N,N''-(2-Hydroxytrimethylene)Bis(N'-(2-Hydroxy-1-(Hydroxymethyl)Ethyl)-2,4,6-Triiodo-5-((S)-Lactamido)Isophthalamide)
• Molecular Formula: C₃₁H₃₆I₆N₆O₁₃
• Molecular Weight: 1462.08
• CAS Registry Number: 141660-63-1
• SMILES: [C@H](O)(C(=O)NC1=C(I)C(=C(I)C(=C1I)C(=O)NCC(O)CNC(=O)C2=C(I)C(=C(I)C(=C2I)NC(=O)[C@@H](O)C)C(=O)NC(CO)CO)C(=O)NC(CO)CO)C
• InChI: 1S/C31H36I6N6O13/c1-9(48)26(51)42-24-20(34)14(18(32)16(22(24)36)30(55)40-11(5-44)6-45)28(53)38-3-13(50)4-39-29(54)15-19(33)17(31(56)41-12(7-46)8-47)23(37)25(21(15)35)43-27(52)10(2)49/h9-13,44-50H,3-8H2,1-2H3,(H,38,53)(H,39,54)(H,40,55)(H,41,56)(H,42,51)(H,43,52)/t9-,10+,13?
• InChIKey: NNZBBKHCMKTQJQ-HWYHXSKPSA-N

Properties

• Density: 2.396g/cm³ (Cal.)
• Boiling point: 1093.333°C at 760 mmHg (Cal.)
• Flash point: 615.026°C (Cal.)