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

C30H22ClN7O3 — CID 118859557

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

4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 118859557) has the molecular formula C30H22ClN7O3 and a molecular weight of 564.01 g/mol. Its IUPAC name is 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-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-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
• PubChem CID: 118859557
• Molecular Formula: C30H22ClN7O3
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.15
• IUPAC Name: 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)cc1
• InChI: InChI=1S/C30H22ClN7O3/c31-23-11-13-27(37-18-33-35-36-37)24(15-23)22-10-12-28(38(41)17-22)25(14-19-4-2-1-3-5-19)29-32-16-26(34-29)20-6-8-21(9-7-20)30(39)40/h1-13,15-18,25H,14H2,(H,32,34)(H,39,40)
• InChIKey: PJNDVQIPVJRPQV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 136.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	5.08
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 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-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-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid (CID 118859557) is 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-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-oxidopyridin-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-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)cc1.

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

The InChIKey is PJNDVQIPVJRPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN7O3/c31-23-11-13-27(37-18-33-35-36-37)24(15-23)22-10-12-28(38(41)17-22)25(14-19-4-2-1-3-5-19)29-32-16-26(34-29)20-6-8-21(9-7-20)30(39)40/h1-13,15-18,25H,14H2,(H,32,34)(H,39,40).

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

4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 564.01 g/mol, XLogP of 5.08, 8 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-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 118859557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).