3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid

C33H24ClN5O3 — CID 118859647

About 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid

3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid (PubChem CID 118859647) has the molecular formula C33H24ClN5O3 and a molecular weight of 574.04 g/mol. Its IUPAC name is 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid
• PubChem CID: 118859647
• Molecular Formula: C33H24ClN5O3
• Molecular Weight: 574.04 g/mol
• Exact Mass: 573.16
• IUPAC Name: 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
• InChI: InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m0/s1
• InChIKey: QHEYZCXINSRRGF-LJAQVGFWSA-N
• XLogP: 6.36
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.04
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid?

The IUPAC name of 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid (CID 118859647) is 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid.

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

The canonical SMILES for 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.

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

The InChIKey is QHEYZCXINSRRGF-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m0/s1.

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

3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid has a molecular weight of 574.04 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid is sourced from PubChem (CID 118859647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).