Adipiodon

C₂₀H₁₄I₆N₂O₆ — CID 3739

About Adipiodon

Adipiodon (PubChem CID 3739) has the molecular formula C₂₀H₁₄I₆N₂O₆ and a molecular weight of 1139.76 g/mol. Its IUPAC name is 3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid.

Molecular Properties

• Compound Name: Adipiodon
• PubChem CID: 3739
• Molecular Formula: C₂₀H₁₄I₆N₂O₆
• Molecular Weight: 1139.76 g/mol
• Exact Mass: 1139.51
• IUPAC Name: 3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid
• SMILES: O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
• InChI: InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
• InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.76
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Adipiodon?

The IUPAC name of Adipiodon (CID 3739) is 3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid.

What is the SMILES notation for Adipiodon?

The canonical SMILES for Adipiodon is O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.

What is the InChIKey of Adipiodon?

The InChIKey is FFINMCNLQNTKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34).

What are the key properties of Adipiodon?

Adipiodon has a molecular weight of 1139.76 g/mol, XLogP of 6.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Adipiodon is sourced from PubChem (CID 3739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3739 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1455 — approved-drug record (CC BY-SA 4.0)

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