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

• ChemBase ID: 171759
• Molecular Formular: C32H42I3N3O13
• Molecular Mass: 1057.40159
• Monoisotopic Mass: 1056.98518242
• SMILES: c1(c(c(c(c(c1I)C(=O)N(CC(COC(=O)C)OC(=O)C)C)I)NC(=O)C1COC(OC1)C(C)C)I)C(=O)N(CC(COC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)OC(CN(C(=O)c1c(I)c(NC(=O)C2COC(OC2)C(C)C)c(c(c1I)C(=O)N(CC(OC(=O)C)COC(=O)C)C)I)C)COC(=O)C
• InChI: InChI=1S/C32H42I3N3O13/c1-15(2)32-48-11-20(12-49-32)29(43)36-28-26(34)23(30(44)37(7)9-21(50-18(5)41)13-46-16(3)39)25(33)24(27(28)35)31(45)38(8)10-22(51-19(6)42)14-47-17(4)40/h15,20-22,32H,9-14H2,1-8H3,(H,36,43)
• InChIKey: BKVPJZCIUZGAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-3-[1-(3-{[2,3-bis(acetyloxy)propyl](methyl)carbamoyl}-2,4,6-triiodo-5-[2-(propan-2-yl)-1,3-dioxane-5-amido]phenyl)-N-methylformamido]propan-2-yl acetate
• IUPAC Traditional name: 1-(acetyloxy)-3-[1-(3-{[2,3-bis(acetyloxy)propyl](methyl)carbamoyl}-2,4,6-triiodo-5-(2-isopropyl-1,3-dioxane-5-amido)phenyl)-N-methylformamido]propan-2-yl acetate
• Synonyms: N,N'-Bis(2,3-diacetyloxypropyl)-2,4,6-triiodo-N,N'-dimethyl-5-[[[2-(1-methylethyl)-1,3-dioxan-5-yl]carbonyl]amino]-1,3-benzenedicarboxamide; Isobutylidene Iobitridol Tetraacetate

Database IDs

• PubChem SID: 164227669
• PubChem CID: 71749536

CALCULATED PROPERTIES

• Acid pKa: 11.63842
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.9699402
• LogD (pH = 7.4): 2.9699168
• Log P: 2.9699407
• Molar Refractivity: 208.6889 cm^3
• Polarizability: 81.54045 Å^3
• Polar Surface Area: 193.38 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - I780150

Iobitridol (I666700) intermediate.