Iodecol
[CAS# 81045-33-2]

Identification

• Name: Iodecol
• Synonyms: 5-[[3-[[3,5-Bis[[2-Hydroxy-1-(Hydroxymethyl)Ethyl]Carbamoyl]-2,4,6-Triiodo-Phenyl]-(2-Hydroxyethyl)Amino]-3-Oxo-Propanoyl]-(2-Hydroxyethyl)Amino]-N,N'-Bis[2-Hydroxy-1-(Hydroxymethyl)Ethyl]-2,4,6-Triiodo-Benzene-1,3-Dicarboxamide; 5-[[3-[[3,5-Bis[[[2-Hydroxy-1-(Hydroxymethyl)Ethyl]Amino]-Oxomethyl]-2,4,6-Triiodophenyl]-(2-Hydroxyethyl)Amino]-1,3-Dioxopropyl]-(2-Hydroxyethyl)Amino]-N,N'-Bis[2-Hydroxy-1-(Hydroxymethyl)Ethyl]-2,4,6-Triiodobenzene-1,3-Dicarboxamide; 5-[[3-[[3,5-Bis[(2-Hydroxy-1-Methylol-Ethyl)Carbamoyl]-2,4,6-Triiodo-Phenyl]-(2-Hydroxyethyl)Amino]-3-Keto-Propanoyl]-(2-Hydroxyethyl)Amino]-N,N'-Bis(2-Hydroxy-1-Methylol-Ethyl)-2,4,6-Triiodo-Isophthalamide
• Molecular Formula: C₃₅H₄₄I₆N₆O₁₆
• Molecular Weight: 1566.19
• CAS Registry Number: 81045-33-2
• SMILES: C(N(C1=C(C(=C(I)C(=C1I)C(NC(CO)CO)=O)C(NC(CO)CO)=O)I)C(CC(N(C2=C(C(=C(I)C(=C2I)C(NC(CO)CO)=O)C(NC(CO)CO)=O)I)CCO)=O)=O)CO
• InChI: 1S/C35H44I6N6O16/c36-24-20(32(60)42-14(6-50)7-51)26(38)30(27(39)21(24)33(61)43-15(8-52)9-53)46(1-3-48)18(58)5-19(59)47(2-4-49)31-28(40)22(34(62)44-16(10-54)11-55)25(37)23(29(31)41)35(63)45-17(12-56)13-57/h14-17,48-57H,1-13H2,(H,42,60)(H,43,61)(H,44,62)(H,45,63)
• InChIKey: RHISTIGVAKTTCM-UHFFFAOYSA-N

Properties

• Density: 2.329g/cm³ (Cal.)
• Boiling point: 1281.936°C at 760 mmHg (Cal.)
• Flash point: 729.089°C (Cal.)