Iocarmic acid

C₂₄H₂₀I₆N₄O₈ — CID 25229

About Iocarmic acid

Iocarmic acid (PubChem CID 25229) has the molecular formula C₂₄H₂₀I₆N₄O₈ and a molecular weight of 1253.87 g/mol. Its IUPAC name is 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: Iocarmic acid
• PubChem CID: 25229
• Molecular Formula: C₂₄H₂₀I₆N₄O₈
• Molecular Weight: 1253.87 g/mol
• Exact Mass: 1253.55
• IUPAC Name: 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I
• InChI: InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)
• InChIKey: SMQYOVYWPWASGU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 191.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.87
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 Iocarmic acid?

The IUPAC name of Iocarmic acid (CID 25229) is 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for Iocarmic acid?

The canonical SMILES for Iocarmic acid is CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I.

What is the InChIKey of Iocarmic acid?

The InChIKey is SMQYOVYWPWASGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42).

What are the key properties of Iocarmic acid?

Iocarmic acid has a molecular weight of 1253.87 g/mol, XLogP of 5.57, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Iocarmic acid is sourced from PubChem (CID 25229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25229 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1450 — approved-drug record (CC BY-SA 4.0)

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