Iotroxic acid

C₂₂H₁₈I₆N₂O₉ — CID 3740

About Iotroxic acid

Iotroxic acid (PubChem CID 3740) has the molecular formula C₂₂H₁₈I₆N₂O₉ and a molecular weight of 1215.81 g/mol. Its IUPAC name is 3-[[2-[2-[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid.

Molecular Properties

• Compound Name: Iotroxic acid
• PubChem CID: 3740
• Molecular Formula: C₂₂H₁₈I₆N₂O₉
• Molecular Weight: 1215.81 g/mol
• Exact Mass: 1215.53
• IUPAC Name: 3-[[2-[2-[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid
• SMILES: O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
• InChI: InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
• InChIKey: JXMIBUGMYLQZGO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 160.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.81
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 Iotroxic acid?

The IUPAC name of Iotroxic acid (CID 3740) is 3-[[2-[2-[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid.

What is the SMILES notation for Iotroxic acid?

The canonical SMILES for Iotroxic acid is O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.

What is the InChIKey of Iotroxic acid?

The InChIKey is JXMIBUGMYLQZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36).

What are the key properties of Iotroxic acid?

Iotroxic acid has a molecular weight of 1215.81 g/mol, XLogP of 5.34, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Iotroxic acid is sourced from PubChem (CID 3740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3740 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3991 — approved-drug record (CC BY-SA 4.0)

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