Ioxilan

C₁₈H₂₄I₃N₃O₈ — CID 3743

About Ioxilan

Ioxilan (PubChem CID 3743) has the molecular formula C₁₈H₂₄I₃N₃O₈ and a molecular weight of 791.11 g/mol. Its IUPAC name is 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: Ioxilan
• PubChem CID: 3743
• Molecular Formula: C₁₈H₂₄I₃N₃O₈
• Molecular Weight: 791.11 g/mol
• Exact Mass: 790.87
• IUPAC Name: 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)
• InChIKey: UUMLTINZBQPNGF-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 179.66 Ų
• H-Bond Donors: 7
• 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	-0.99
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 Ioxilan?

The IUPAC name of Ioxilan (CID 3743) is 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for Ioxilan?

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

What is the InChIKey of Ioxilan?

The InChIKey is UUMLTINZBQPNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32).

What are the key properties of Ioxilan?

Ioxilan has a molecular weight of 791.11 g/mol, XLogP of -0.99, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ioxilan is sourced from PubChem (CID 3743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3743 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1473 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.