4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid

C58H44Cl2N10O8 — CID 158873095

About 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid

4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid (PubChem CID 158873095) has the molecular formula C58H44Cl2N10O8 and a molecular weight of 1079.96 g/mol. Its IUPAC name is 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid
• PubChem CID: 158873095
• Molecular Formula: C58H44Cl2N10O8
• Molecular Weight: 1079.96 g/mol
• Exact Mass: 1078.27
• IUPAC Name: 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid
• SMILES: O=C(O)c1ccc(CC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.O=C(O)c1ccc(CC(=O)[C@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
• InChI: InChI=1S/2C29H22ClN5O4/c2*30-23-11-13-26(34-18-31-32-33-34)24(16-23)22-10-12-27(35(39)17-22)25(14-19-4-2-1-3-5-19)28(36)15-20-6-8-21(9-7-20)29(37)38/h2*1-13,16-18,25H,14-15H2,(H,37,38)/t2*25-/m10/s1
• InChIKey: JCBYUOPQWGOOFM-XMVNQWBZSA-N
• XLogP: 8.90
• TPSA: 249.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.96
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid?

The IUPAC name of 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid (CID 158873095) is 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid.

What is the SMILES notation for 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid?

The canonical SMILES for 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid is O=C(O)c1ccc(CC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.O=C(O)c1ccc(CC(=O)[C@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.

What is the InChIKey of 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid?

The InChIKey is JCBYUOPQWGOOFM-XMVNQWBZSA-N. The full InChI is InChI=1S/2C29H22ClN5O4/c2*30-23-11-13-26(34-18-31-32-33-34)24(16-23)22-10-12-27(35(39)17-22)25(14-19-4-2-1-3-5-19)28(36)15-20-6-8-21(9-7-20)29(37)38/h2*1-13,16-18,25H,14-15H2,(H,37,38)/t2*25-/m10/s1.

What are the key properties of 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid?

4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid has a molecular weight of 1079.96 g/mol, XLogP of 8.90, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid;4-[(3S)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-phenylbutyl]benzoic acid is sourced from PubChem (CID 158873095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).