1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[2-(2H3)methoxyacetamido]-1-N-methylbenzene-1,3-dicarboxamide

• ChemBase ID: 171723
• Molecular Formular: C18H24I3N3O8
• Molecular Mass: 791.11187
• Monoisotopic Mass: 790.86975874
• SMILES: c1(c(c(c(c(c1I)C(=O)NCC(CO)O)I)NC(=O)COC)I)C(=O)N(CC(CO)O)C
• Canonical SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)N(CC(CO)O)C)I
• InChI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
• InChIKey: DGAIEPBNLOQYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[2-(^2H₃)methoxyacetamido]-1-N-methylbenzene-1,3-dicarboxamide
• IUPAC Traditional name: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[2-(^2H₃)methoxyacetamido]-1-N-methylbenzene-1,3-dicarboxamide
• Synonyms: N,N'-Bis(2,3-Dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methyl-1,3-benzenedicarboxamide; Iopromidum; SHL 414C; Ultravist; Ultravist 300; Ultravist 370; ZK 35760; Iopromide-d3

Database IDs

• CAS Number: 1189947-73-6
• PubChem SID: 164227633
• PubChem CID: 46781980

CALCULATED PROPERTIES

• Acid pKa: 11.089628
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.4448982
• LogD (pH = 7.4): -0.44498074
• Log P: -0.44489706
• Molar Refractivity: 144.8184 cm^3
• Polarizability: 55.36577 Å^3
• Polar Surface Area: 168.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DSMO; Water
• Apperance: White Solid
• Melting Point: >158°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Hygroscopic

DETAILS

Toronto Research Chemicals - I735702

Labelled Iopromide. Nonionic, injectable radio-contrast medium. Diagnostic aid (radiopaque medium).

REFERENCES

• Muetzel, W., et al.: Am.J. Neuroradiol., 4, 350 (1983)
• Dawson, P., et al.: Acta Radiol. Diagn., 25, 253 (1983)