Iohexol

C₁₉H₂₆I₃N₃O₉ — CID 3730

About Iohexol

Iohexol (PubChem CID 3730) has the molecular formula C₁₉H₂₆I₃N₃O₉ and a molecular weight of 821.14 g/mol. Its IUPAC name is 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: Iohexol
• PubChem CID: 3730
• Molecular Formula: C₁₉H₂₆I₃N₃O₉
• Molecular Weight: 821.14 g/mol
• Exact Mass: 820.88
• IUPAC Name: 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
• InChIKey: NTHXOOBQLCIOLC-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 199.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.14
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Iohexol?

The IUPAC name of Iohexol (CID 3730) is 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for Iohexol?

The canonical SMILES for Iohexol is CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of Iohexol?

The InChIKey is NTHXOOBQLCIOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34).

What are the key properties of Iohexol?

Iohexol has a molecular weight of 821.14 g/mol, XLogP of -1.63, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Iohexol is sourced from PubChem (CID 3730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3730 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1461 — approved-drug record (CC BY-SA 4.0)

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