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

• ChemBase ID: 159869
• Molecular Formular: C19H24I3N3O8
• Molecular Mass: 803.12257
• Monoisotopic Mass: 802.86975874
• SMILES: c1(c(c(c(c(c1I)C(=O)NCC(COC(=O)C)OC(=O)C)I)N)I)C(=O)N(CC(CO)O)C
• Canonical SMILES: OCC(CN(C(=O)c1c(I)c(C(=O)NCC(OC(=O)C)COC(=O)C)c(c(c1I)N)I)C)O
• InChI: InChI=1S/C19H24I3N3O8/c1-8(27)32-7-11(33-9(2)28)4-24-18(30)12-14(20)13(16(22)17(23)15(12)21)19(31)25(3)5-10(29)6-26/h10-11,26,29H,4-7,23H2,1-3H3,(H,24,30)
• InChIKey: RPSHKHQRNNUWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162254004
• PubChem CID: 71313166

CALCULATED PROPERTIES

• Acid pKa: 12.370906
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.5448371
• LogD (pH = 7.4): 0.54483485
• Log P: 0.544839
• Molar Refractivity: 146.5054 cm^3
• Polarizability: 56.699596 Å^3
• Polar Surface Area: 168.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A601935

Intermediate in the preparation of Iopromide.