Iomeprol

C₁₇H₂₂I₃N₃O₈ — CID 3731

About Iomeprol

Iomeprol (PubChem CID 3731) has the molecular formula C₁₇H₂₂I₃N₃O₈ and a molecular weight of 777.09 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: Iomeprol
• PubChem CID: 3731
• Molecular Formula: C₁₇H₂₂I₃N₃O₈
• Molecular Weight: 777.09 g/mol
• Exact Mass: 776.85
• IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
• InChIKey: NJKDOADNQSYQEV-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 179.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.09
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Iomeprol?

The IUPAC name of Iomeprol (CID 3731) is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for Iomeprol?

The canonical SMILES for Iomeprol is CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of Iomeprol?

The InChIKey is NJKDOADNQSYQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31).

What are the key properties of Iomeprol?

Iomeprol has a molecular weight of 777.09 g/mol, XLogP of -1.38, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Iomeprol is sourced from PubChem (CID 3731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3731 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1463 — approved-drug record (CC BY-SA 4.0)

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