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

• ChemBase ID: 159848
• Molecular Formular: C24H30I3N3O10
• Molecular Mass: 901.22251
• Monoisotopic Mass: 900.90653818
• SMILES: c1(c(c(c(c(c1I)C(=O)N(CC(COC(=O)C)OC(=O)C)C)I)N)I)C(=O)N(CC(COC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)OC(CN(C(=O)c1c(I)c(C(=O)N(CC(OC(=O)C)COC(=O)C)C)c(c(c1I)N)I)C)COC(=O)C
• InChI: InChI=1S/C24H30I3N3O10/c1-11(31)37-9-15(39-13(3)33)7-29(5)23(35)17-19(25)18(21(27)22(28)20(17)26)24(36)30(6)8-16(40-14(4)34)10-38-12(2)32/h15-16H,7-10,28H2,1-6H3
• InChIKey: SOIDLTXGVBBTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-3-[1-(3-amino-5-{[2,3-bis(acetyloxy)propyl](methyl)carbamoyl}-2,4,6-triiodophenyl)-N-methylformamido]propan-2-yl acetate
• IUPAC Traditional name: 1-(acetyloxy)-3-[1-(3-amino-5-{[2,3-bis(acetyloxy)propyl](methyl)carbamoyl}-2,4,6-triiodophenyl)-N-methylformamido]propan-2-yl acetate
• Synonyms: 5-Amino-N1,N3-bis[2,3-bis(acetyloxy)propyl]-2,4,6-triiodo-N1,N3-dimethyl-1,3-benzenedicarboxamide; 5-Amino-N,N'-bis[2,3-bis(acetyloxy)propyl]-2,4,6-triiodo-N,N'-dimethyl-1,3-benzenedicarboxamide

Database IDs

• CAS Number: 610783-35-2
• PubChem SID: 162253983
• PubChem CID: 71313158

CALCULATED PROPERTIES

• Acid pKa: 16.98594
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6507641
• LogD (pH = 7.4): 1.6507659
• Log P: 1.6507659
• Molar Refractivity: 169.7051 cm^3
• Polarizability: 66.15077 Å^3
• Polar Surface Area: 171.84 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A601755

Intermediate in the preparation of Iobitridol.