5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide

C164H138Cl5F2N27O9 — CID 158388345

About 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide

5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide (PubChem CID 158388345) has the molecular formula C164H138Cl5F2N27O9 and a molecular weight of 2846.35 g/mol. Its IUPAC name is 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 158388345
• Molecular Formula: C164H138Cl5F2N27O9
• Molecular Weight: 2846.35 g/mol
• Exact Mass: 2841.96
• IUPAC Name: 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide
• SMILES: CC(=O)c1cccc(-c2cc(F)cc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cc(F)cc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cccc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CNC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.[O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C(Cc1ccccc1)c1cccc(C2CCCCC2)c1
• InChI: InChI=1S/2C34H25ClFN5O2.C33H32ClN7O2.C32H30ClN5O.C31H26ClN5O2/c2*1-22(42)24-8-5-9-25(15-24)27-16-28(18-30(36)17-27)31(14-23-6-3-2-4-7-23)34-12-10-26(20-41(34)43)32-19-29(35)11-13-33(32)40-21-37-38-39-40;1-35-33(42)39-16-14-24(15-17-39)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-41(32)43)30-20-28(34)11-13-31(30)40-22-36-37-38-40;33-28-15-17-31(37-22-34-35-36-37)30(20-28)27-14-16-32(38(39)21-27)29(18-23-8-3-1-4-9-23)26-13-7-12-25(19-26)24-10-5-2-6-11-24;1-20(38)22-4-2-5-23(15-22)24-6-3-7-25(16-24)28(14-21-8-9-21)31-12-10-26(18-37(31)39)29-17-27(32)11-13-30(29)36-19-33-34-35-36/h2*2-13,15-21,31H,14H2,1H3;2-13,19-22,24,29H,14-18H2,1H3,(H,35,42);1,3-4,7-9,12-17,19-22,24,29H,2,5-6,10-11,18H2;2-7,10-13,15-19,21,28H,8-9,14H2,1H3/t2*31-;;;/m10.../s1
• InChIKey: GWQDDAOBJITZCF-NTMNCPHNSA-N
• XLogP: 32.96
• TPSA: 436.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2846.35
LogP ≤ 5	32.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

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 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide (CID 158388345) is 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide is CC(=O)c1cccc(-c2cc(F)cc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cc(F)cc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cccc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CNC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.[O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1C(Cc1ccccc1)c1cccc(C2CCCCC2)c1.

What is the InChIKey of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide?

The InChIKey is GWQDDAOBJITZCF-NTMNCPHNSA-N. The full InChI is InChI=1S/2C34H25ClFN5O2.C33H32ClN7O2.C32H30ClN5O.C31H26ClN5O2/c2*1-22(42)24-8-5-9-25(15-24)27-16-28(18-30(36)17-27)31(14-23-6-3-2-4-7-23)34-12-10-26(20-41(34)43)32-19-29(35)11-13-33(32)40-21-37-38-39-40;1-35-33(42)39-16-14-24(15-17-39)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-41(32)43)30-20-28(34)11-13-31(30)40-22-36-37-38-40;33-28-15-17-31(37-22-34-35-36-37)30(20-28)27-14-16-32(38(39)21-27)29(18-23-8-3-1-4-9-23)26-13-7-12-25(19-26)24-10-5-2-6-11-24;1-20(38)22-4-2-5-23(15-22)24-6-3-7-25(16-24)28(14-21-8-9-21)31-12-10-26(18-37(31)39)29-17-27(32)11-13-30(29)36-19-33-34-35-36/h2*2-13,15-21,31H,14H2,1H3;2-13,19-22,24,29H,14-18H2,1H3,(H,35,42);1,3-4,7-9,12-17,19-22,24,29H,2,5-6,10-11,18H2;2-7,10-13,15-19,21,28H,8-9,14H2,1H3/t2*31-;;;/m10.../s1.

What are the key properties of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide?

5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 2846.35 g/mol, XLogP of 32.96, 38 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-(3-cyclohexylphenyl)-2-phenylethyl]-1-oxidopyridin-1-ium;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 158388345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).