1-(acetyloxy)-3-[1-(3-{[2,3-bis(acetyloxy)propyl]carbamoyl}-2,4,6-triiodo-5-[2-(2H3)methoxyacetamido]phenyl)-N-methylformamido]propan-2-yl acetate

• ChemBase ID: 178221
• Molecular Formular: C26H32I3N3O12
• Molecular Mass: 959.25859
• Monoisotopic Mass: 958.91201748
• SMILES: c1(c(c(c(c(c1I)C(=O)NCC(COC(=O)C)OC(=O)C)I)NC(=O)COC)I)C(=O)N(CC(COC(=O)C)OC(=O)C)C
• Canonical SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(OC(=O)C)COC(=O)C)c(c(c1I)C(=O)N(CC(OC(=O)C)COC(=O)C)C)I
• InChI: InChI=1S/C26H32I3N3O12/c1-12(33)41-9-16(43-14(3)35)7-30-25(38)19-21(27)20(23(29)24(22(19)28)31-18(37)11-40-6)26(39)32(5)8-17(44-15(4)36)10-42-13(2)34/h16-17H,7-11H2,1-6H3,(H,30,38)(H,31,37)
• InChIKey: VJZHCBDXXCGMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-3-[1-(3-{[2,3-bis(acetyloxy)propyl]carbamoyl}-2,4,6-triiodo-5-[2-(^2H₃)methoxyacetamido]phenyl)-N-methylformamido]propan-2-yl acetate
• IUPAC Traditional name: 1-(acetyloxy)-3-[1-(3-{[2,3-bis(acetyloxy)propyl]carbamoyl}-2,4,6-triiodo-5-[2-(^2H₃)methoxyacetamido]phenyl)-N-methylformamido]propan-2-yl acetate
• Synonyms: N1,N3-Bis[2,3-bis(acetyloxy)propyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-N1-methyl-1,3-benzenedicarboxamide-d3; N,N'-Bis(2,3-Dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methyl-1,3-benzenedicarboxamide-d3 Tetraacetate; Tetra-O-acetyl Iopromide-d3

Database IDs

• CAS Number: 1246818-05-2
• PubChem SID: 164234131
• PubChem CID: 71752392

CALCULATED PROPERTIES

• Acid pKa: 11.090684
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.3196034
• LogD (pH = 7.4): 1.3195211
• Log P: 1.3196046
• Molar Refractivity: 181.4244 cm^3
• Polarizability: 70.707695 Å^3
• Polar Surface Area: 192.94 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 70-73°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T282522

Protected form of labelled Iopromide.