3-(acetyloxy)-2-[(3-amino-5-{[1,3-bis(acetyloxy)(1,1,3,3-2H4)propan-2-yl]carbamoyl}-2,4,6-triiodophenyl)formamido](1,1,3,3-2H4)propyl acetate

• ChemBase ID: 162143
• Molecular Formular: C22H26I3N3O10
• Molecular Mass: 873.16935
• Monoisotopic Mass: 872.87523805
• SMILES: C(=O)(C)OCC(COC(=O)C)NC(=O)c1c(c(c(c(c1I)N)I)C(=O)NC(COC(=O)C)COC(=O)C)I
• Canonical SMILES: CC(=O)OCC(NC(=O)c1c(I)c(C(=O)NC(COC(=O)C)COC(=O)C)c(c(c1I)N)I)COC(=O)C
• InChI: InChI=1S/C22H26I3N3O10/c1-9(29)35-5-13(6-36-10(2)30)27-21(33)15-17(23)16(19(25)20(26)18(15)24)22(34)28-14(7-37-11(3)31)8-38-12(4)32/h13-14H,5-8,26H2,1-4H3,(H,27,33)(H,28,34)
• InChIKey: GUUCJQVOLIWIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-2-[(3-amino-5-{[1,3-bis(acetyloxy)(1,1,3,3-^2H₄)propan-2-yl]carbamoyl}-2,4,6-triiodophenyl)formamido](1,1,3,3-^2H₄)propyl acetate
• IUPAC Traditional name: 3-(acetyloxy)-2-[(3-amino-5-{[1,3-bis(acetyloxy)(1,1,3,3-^2H₄)propan-2-yl]carbamoyl}-2,4,6-triiodophenyl)formamido](1,1,3,3-^2H₄)propyl acetate
• Synonyms: N,N'-Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide-d8

Database IDs

• PubChem SID: 162256278
• PubChem CID: 71314021

CALCULATED PROPERTIES

• Acid pKa: 12.163677
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.203412
• LogD (pH = 7.4): 1.203407
• Log P: 1.2034137
• Molar Refractivity: 159.9117 cm^3
• Polarizability: 62.5918 Å^3
• Polar Surface Area: 189.42 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethylacetamide
• Apperance: Pale Beige Solid

DETAILS

Toronto Research Chemicals - B400192

Intermediate in the production of labelled Iopamidol.