2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium

C143H156N12+8 — CID 158147973

About 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium

2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium (PubChem CID 158147973) has the molecular formula C143H156N12+8 and a molecular weight of 2042.90 g/mol. Its IUPAC name is 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium.

Molecular Properties

• Compound Name: 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium
• PubChem CID: 158147973
• Molecular Formula: C143H156N12+8
• Molecular Weight: 2042.90 g/mol
• Exact Mass: 2041.25
• IUPAC Name: 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium
• SMILES: Cc1c(-c2cc3ccccc3c[n+]2C)cccc1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.Cc1c(-c2ccc3ccccc3[n+]2C)cccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.Cc1c(-c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2C)cccc1-c1ccc2ccccc2[n+]1C.Cc1cc(-c2cccc(-c3n(-c4c(C(C)C)cccc4C(C)C)c4ccccc4[n+]3C)c2C)[n+](C)cc1-c1ccccc1
• InChI: InChI=1S/C40H43N3.C37H39N3.2C33H37N3/c1-26(2)31-18-14-19-32(27(3)4)39(31)43-37-23-13-12-22-36(37)42(8)40(43)34-21-15-20-33(29(34)6)38-24-28(5)35(25-41(38)7)30-16-10-9-11-17-30;1-24(2)28-15-12-16-29(25(3)4)36(28)40-35-21-11-10-20-34(35)39(7)37(40)31-18-13-17-30(26(31)5)33-23-22-27-14-8-9-19-32(27)38(33)6;1-22(2)26-13-10-14-27(23(3)4)32(26)36-21-20-34(6)33(36)29-16-11-15-28(24(29)5)31-19-18-25-12-8-9-17-30(25)35(31)7;1-22(2)27-14-10-15-28(23(3)4)32(27)36-19-18-34(6)33(36)30-17-11-16-29(24(30)5)31-20-25-12-8-9-13-26(25)21-35(31)7/h9-27H,1-8H3;8-25H,1-7H3;2*8-23H,1-7H3/q4*+2
• InChIKey: FCVZELROUPGXMT-UHFFFAOYSA-N
• XLogP: 31.80
• TPSA: 50.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2042.90
LogP ≤ 5	31.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium?

The IUPAC name of 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium (CID 158147973) is 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium.

What is the SMILES notation for 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium?

The canonical SMILES for 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium is Cc1c(-c2cc3ccccc3c[n+]2C)cccc1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.Cc1c(-c2ccc3ccccc3[n+]2C)cccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.Cc1c(-c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2C)cccc1-c1ccc2ccccc2[n+]1C.Cc1cc(-c2cccc(-c3n(-c4c(C(C)C)cccc4C(C)C)c4ccccc4[n+]3C)c2C)[n+](C)cc1-c1ccccc1.

What is the InChIKey of 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium?

The InChIKey is FCVZELROUPGXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3.C37H39N3.2C33H37N3/c1-26(2)31-18-14-19-32(27(3)4)39(31)43-37-23-13-12-22-36(37)42(8)40(43)34-21-15-20-33(29(34)6)38-24-28(5)35(25-41(38)7)30-16-10-9-11-17-30;1-24(2)28-15-12-16-29(25(3)4)36(28)40-35-21-11-10-20-34(35)39(7)37(40)31-18-13-17-30(26(31)5)33-23-22-27-14-8-9-19-32(27)38(33)6;1-22(2)26-13-10-14-27(23(3)4)32(26)36-21-20-34(6)33(36)29-16-11-15-28(24(29)5)31-19-18-25-12-8-9-17-30(25)35(31)7;1-22(2)27-14-10-15-28(23(3)4)32(27)36-19-18-34(6)33(36)30-17-11-16-29(24(30)5)31-20-25-12-8-9-13-26(25)21-35(31)7/h9-27H,1-8H3;8-25H,1-7H3;2*8-23H,1-7H3/q4*+2.

What are the key properties of 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium?

2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium has a molecular weight of 2042.90 g/mol, XLogP of 31.80, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium is sourced from PubChem (CID 158147973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).