4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid

C31H25ClN7O3+ — CID 118859615

About 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid

4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 118859615) has the molecular formula C31H25ClN7O3+ and a molecular weight of 579.04 g/mol. Its IUPAC name is 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
• PubChem CID: 118859615
• Molecular Formula: C31H25ClN7O3+
• Molecular Weight: 579.04 g/mol
• Exact Mass: 578.17
• IUPAC Name: 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
• SMILES: CO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C(Cc1ccccc1)c1ncc(-c2ccc(C(=O)O)cc2)[nH]1
• InChI: InChI=1S/C31H24ClN7O3/c1-42-39-18-23(25-16-24(32)12-14-28(25)38-19-34-36-37-38)11-13-29(39)26(15-20-5-3-2-4-6-20)30-33-17-27(35-30)21-7-9-22(10-8-21)31(40)41/h2-14,16-19,26H,15H2,1H3,(H-,33,35,40,41)/p+1
• InChIKey: YQCVYYAICUIRJO-UHFFFAOYSA-O
• XLogP: 4.79
• TPSA: 122.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.04
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid?

The IUPAC name of 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid (CID 118859615) is 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid.

What is the SMILES notation for 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid?

The canonical SMILES for 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid is CO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C(Cc1ccccc1)c1ncc(-c2ccc(C(=O)O)cc2)[nH]1.

What is the InChIKey of 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid?

The InChIKey is YQCVYYAICUIRJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H24ClN7O3/c1-42-39-18-23(25-16-24(32)12-14-28(25)38-19-34-36-37-38)11-13-29(39)26(15-20-5-3-2-4-6-20)30-33-17-27(35-30)21-7-9-22(10-8-21)31(40)41/h2-14,16-19,26H,15H2,1H3,(H-,33,35,40,41)/p+1.

What are the key properties of 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid?

4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 579.04 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 118859615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).