3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

C₂₅H₂₀Cl₂N₆O₄ — CID 118542461

About 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 118542461) has the molecular formula C₂₅H₂₀Cl₂N₆O₄ and a molecular weight of 539.38 g/mol. Its IUPAC name is 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
• PubChem CID: 118542461
• Molecular Formula: C₂₅H₂₀Cl₂N₆O₄
• Molecular Weight: 539.38 g/mol
• Exact Mass: 538.09
• IUPAC Name: 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c(Cl)c1
• InChI: InChI=1S/C25H20Cl2N6O4/c26-17-5-8-22(32-13-28-30-31-32)18(11-17)16-4-7-23(33(37)12-16)19(9-14-1-2-14)24(34)29-21-6-3-15(25(35)36)10-20(21)27/h3-8,10-14,19H,1-2,9H2,(H,29,34)(H,35,36)
• InChIKey: UKCYVIAOXIAUDI-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

The IUPAC name of 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 118542461) is 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

The canonical SMILES for 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c(Cl)c1.

What is the InChIKey of 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

The InChIKey is UKCYVIAOXIAUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N6O4/c26-17-5-8-22(32-13-28-30-31-32)18(11-17)16-4-7-23(33(37)12-16)19(9-14-1-2-14)24(34)29-21-6-3-15(25(35)36)10-20(21)27/h3-8,10-14,19H,1-2,9H2,(H,29,34)(H,35,36).

What are the key properties of 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 539.38 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118542461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118542461 — identifiers, structure, computed properties (public domain)

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