Iopromide

C₁₈H₂₄I₃N₃O₈ — CID 3736

About Iopromide

Iopromide (PubChem CID 3736) has the molecular formula C₁₈H₂₄I₃N₃O₈ and a molecular weight of 791.11 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: Iopromide
• PubChem CID: 3736
• Molecular Formula: C₁₈H₂₄I₃N₃O₈
• Molecular Weight: 791.11 g/mol
• Exact Mass: 790.87
• IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide
• SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
• 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
• XLogP: -0.41
• TPSA: 168.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.11
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	6
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 Iopromide?

The IUPAC name of Iopromide (CID 3736) is 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for Iopromide?

The canonical SMILES for Iopromide is COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I.

What is the InChIKey of Iopromide?

The InChIKey is DGAIEPBNLOQYER-UHFFFAOYSA-N. The full InChI is 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).

What are the key properties of Iopromide?

Iopromide has a molecular weight of 791.11 g/mol, XLogP of -0.41, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Iopromide is sourced from PubChem (CID 3736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3736 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1468 — approved-drug record (CC BY-SA 4.0)

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