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

• ChemBase ID: 159857
• Molecular Formular: C23H28I3N3O10
• Molecular Mass: 887.19593
• Monoisotopic Mass: 886.89088811
• SMILES: c1(c(c(c(c(c1I)C(=O)NCC(COC(=O)C)OC(=O)C)I)N)I)C(=O)N(CC(COC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)OC(CNC(=O)c1c(I)c(C(=O)N(CC(OC(=O)C)COC(=O)C)C)c(c(c1I)N)I)COC(=O)C
• InChI: InChI=1S/C23H28I3N3O10/c1-10(30)36-8-14(38-12(3)32)6-28-22(34)16-18(24)17(20(26)21(27)19(16)25)23(35)29(5)7-15(39-13(4)33)9-37-11(2)31/h14-15H,6-9,27H2,1-5H3,(H,28,34)
• InChIKey: HEHGJKXXZCQSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-3-[1-(3-amino-5-{[2,3-bis(acetyloxy)propyl]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]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-methyl-1,3-benzenedicarboxamide; 5-Amino-N,N'-bis[2,3-bis(acetyloxy)propyl]-2,4,6-triiodo-N-methyl-1,3-benzenedicarboxamide

Database IDs

• CAS Number: 76350-09-9
• PubChem SID: 162253992
• PubChem CID: 53434993

CALCULATED PROPERTIES

• Acid pKa: 12.381654
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.427088
• LogD (pH = 7.4): 1.4270858
• Log P: 1.4270898
• Molar Refractivity: 164.8084 cm^3
• Polarizability: 64.37005 Å^3
• Polar Surface Area: 180.63 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - A601795

Intermediate in the preparation of Iopromide