Ioxaglic acid

C₂₄H₂₁I₆N₅O₈ — CID 3742

About Ioxaglic acid

Ioxaglic acid (PubChem CID 3742) has the molecular formula C₂₄H₂₁I₆N₅O₈ and a molecular weight of 1268.88 g/mol. Its IUPAC name is 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid.

Molecular Properties

• Compound Name: Ioxaglic acid
• PubChem CID: 3742
• Molecular Formula: C₂₄H₂₁I₆N₅O₈
• Molecular Weight: 1268.88 g/mol
• Exact Mass: 1268.57
• IUPAC Name: 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
• SMILES: CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I
• InChI: InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)
• InChIKey: TYYBFXNZMFNZJT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 194.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.88
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ioxaglic acid?

The IUPAC name of Ioxaglic acid (CID 3742) is 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid.

What is the SMILES notation for Ioxaglic acid?

The canonical SMILES for Ioxaglic acid is CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.

What is the InChIKey of Ioxaglic acid?

The InChIKey is TYYBFXNZMFNZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43).

What are the key properties of Ioxaglic acid?

Ioxaglic acid has a molecular weight of 1268.88 g/mol, XLogP of 3.45, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ioxaglic acid is sourced from PubChem (CID 3742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3742 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1472 — approved-drug record (CC BY-SA 4.0)

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