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

C30H24ClN5O3 — CID 118859634

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

3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid (PubChem CID 118859634) has the molecular formula C30H24ClN5O3 and a molecular weight of 538.01 g/mol. Its IUPAC name is 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid
• PubChem CID: 118859634
• Molecular Formula: C30H24ClN5O3
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.16
• IUPAC Name: 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2cccc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
• InChI: InChI=1S/C30H24ClN5O3/c31-25-10-12-28(35-18-32-33-34-35)27(16-25)24-9-11-29(36(39)17-24)26(13-19-7-8-19)22-5-1-3-20(14-22)21-4-2-6-23(15-21)30(37)38/h1-6,9-12,14-19,26H,7-8,13H2,(H,37,38)
• InChIKey: MUXIQACANPTWNF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.01
LogP ≤ 5	5.91
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-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid?

The IUPAC name of 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid (CID 118859634) is 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid.

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

The canonical SMILES for 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.

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

The InChIKey is MUXIQACANPTWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O3/c31-25-10-12-28(35-18-32-33-34-35)27(16-25)24-9-11-29(36(39)17-24)26(13-19-7-8-19)22-5-1-3-20(14-22)21-4-2-6-23(15-21)30(37)38/h1-6,9-12,14-19,26H,7-8,13H2,(H,37,38).

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

3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid has a molecular weight of 538.01 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid is sourced from PubChem (CID 118859634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).