1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide

C109H97Cl4F3N22O12 — CID 159231851

About 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide

1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide (PubChem CID 159231851) has the molecular formula C109H97Cl4F3N22O12 and a molecular weight of 2105.92 g/mol. Its IUPAC name is 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide.

Molecular Properties

• Compound Name: 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide
• PubChem CID: 159231851
• Molecular Formula: C109H97Cl4F3N22O12
• Molecular Weight: 2105.92 g/mol
• Exact Mass: 2102.64
• IUPAC Name: 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide
• SMILES: CC(=O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c(C)c1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1C
• InChI: InChI=1S/C28H24ClF2N5O3.C28H26ClN5O3.C27H25ClN6O3.C26H22ClFN6O3/c1-16(37)18-4-8-21(9-5-18)32-28(38)23(12-17-2-3-17)26-10-6-19(14-36(26)39)22-13-20(29)7-11-25(22)35-15-24(27(30)31)33-34-35;1-17-11-21(18(2)35)6-5-20(17)13-28(36)25(12-19-3-4-19)27-9-7-22(15-34(27)37)24-14-23(29)8-10-26(24)33-16-30-31-32-33;1-16-11-21(7-8-22(16)17(2)35)30-27(36)24(12-18-3-4-18)26-9-5-19(14-34(26)37)23-13-20(28)6-10-25(23)33-15-29-31-32-33;1-15(35)17-4-7-19(8-5-17)30-26(36)20(12-16-2-3-16)22-10-6-18(13-34(22)37)24-23(33-14-29-31-32-33)11-9-21(27)25(24)28/h4-11,13-15,17,23,27H,2-3,12H2,1H3,(H,32,38);5-11,14-16,19,25H,3-4,12-13H2,1-2H3;5-11,13-15,18,24H,3-4,12H2,1-2H3,(H,30,36);4-11,13-14,16,20H,2-3,12H2,1H3,(H,30,36)
• InChIKey: KSZUNIHLWRVUNJ-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 441.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.92
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

The IUPAC name of 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide (CID 159231851) is 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide.

What is the SMILES notation for 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

The canonical SMILES for 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide is CC(=O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c(C)c1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1C.

What is the InChIKey of 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

The InChIKey is KSZUNIHLWRVUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N5O3.C28H26ClN5O3.C27H25ClN6O3.C26H22ClFN6O3/c1-16(37)18-4-8-21(9-5-18)32-28(38)23(12-17-2-3-17)26-10-6-19(14-36(26)39)22-13-20(29)7-11-25(22)35-15-24(27(30)31)33-34-35;1-17-11-21(18(2)35)6-5-20(17)13-28(36)25(12-19-3-4-19)27-9-7-22(15-34(27)37)24-14-23(29)8-10-26(24)33-16-30-31-32-33;1-16-11-21(7-8-22(16)17(2)35)30-27(36)24(12-18-3-4-18)26-9-5-19(14-34(26)37)23-13-20(28)6-10-25(23)33-15-29-31-32-33;1-15(35)17-4-7-19(8-5-17)30-26(36)20(12-16-2-3-16)22-10-6-18(13-34(22)37)24-23(33-14-29-31-32-33)11-9-21(27)25(24)28/h4-11,13-15,17,23,27H,2-3,12H2,1H3,(H,32,38);5-11,14-16,19,25H,3-4,12-13H2,1-2H3;5-11,13-15,18,24H,3-4,12H2,1-2H3,(H,30,36);4-11,13-14,16,20H,2-3,12H2,1H3,(H,30,36).

What are the key properties of 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide has a molecular weight of 2105.92 g/mol, XLogP of 19.84, 34 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyl-2-methylphenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide is sourced from PubChem (CID 159231851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).