5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium

C97H110N4+4 — CID 163630059

About 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium

5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium (PubChem CID 163630059) has the molecular formula C97H110N4+4 and a molecular weight of 1342.04 g/mol. Its IUPAC name is 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium
• PubChem CID: 163630059
• Molecular Formula: C97H110N4+4
• Molecular Weight: 1342.04 g/mol
• Exact Mass: 1340.93
• IUPAC Name: 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium
• SMILES: CCc1cc(CC)cc(-c2ccc(-c3ccccc3C)[n+](C)c2)c1.Cc1ccccc1-c1ccc(-c2cc(C(C)C)cc(C(C)C)c2)c[n+]1C.[2H]C1([2H])CCC([2H])([2H])C1([2H])c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1.[2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1
• InChI: InChI=1S/C25H28N.C25H30N.C24H26N.C23H26N/c1-19-8-6-7-11-24(19)25-18-23(16-17-26(25)2)22-14-12-21(13-15-22)20-9-4-3-5-10-20;1-17(2)21-13-22(18(3)4)15-23(14-21)20-11-12-25(26(6)16-20)24-10-8-7-9-19(24)5;1-18-7-3-6-10-23(18)24-17-22(15-16-25(24)2)21-13-11-20(12-14-21)19-8-4-5-9-19;1-5-18-13-19(6-2)15-21(14-18)20-11-12-23(24(4)16-20)22-10-8-7-9-17(22)3/h6-8,11-18,20H,3-5,9-10H2,1-2H3;7-18H,1-6H3;3,6-7,10-17,19H,4-5,8-9H2,1-2H3;7-16H,5-6H2,1-4H3/q4*+1/i9D2,10D2,20D;;8D2,9D2,19D
• InChIKey: XKFKHVZNPZBOOU-FIDDPWPXSA-N
• XLogP: 23.69
• TPSA: 15.52 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1342.04
LogP ≤ 5	23.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium?

The IUPAC name of 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium (CID 163630059) is 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium.

What is the SMILES notation for 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium?

The canonical SMILES for 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium is CCc1cc(CC)cc(-c2ccc(-c3ccccc3C)[n+](C)c2)c1.Cc1ccccc1-c1ccc(-c2cc(C(C)C)cc(C(C)C)c2)c[n+]1C.[2H]C1([2H])CCC([2H])([2H])C1([2H])c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1.[2H]C1([2H])CCCC([2H])([2H])C1([2H])c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1.

What is the InChIKey of 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium?

The InChIKey is XKFKHVZNPZBOOU-FIDDPWPXSA-N. The full InChI is InChI=1S/C25H28N.C25H30N.C24H26N.C23H26N/c1-19-8-6-7-11-24(19)25-18-23(16-17-26(25)2)22-14-12-21(13-15-22)20-9-4-3-5-10-20;1-17(2)21-13-22(18(3)4)15-23(14-21)20-11-12-25(26(6)16-20)24-10-8-7-9-19(24)5;1-18-7-3-6-10-23(18)24-17-22(15-16-25(24)2)21-13-11-20(12-14-21)19-8-4-5-9-19;1-5-18-13-19(6-2)15-21(14-18)20-11-12-23(24(4)16-20)22-10-8-7-9-17(22)3/h6-8,11-18,20H,3-5,9-10H2,1-2H3;7-18H,1-6H3;3,6-7,10-17,19H,4-5,8-9H2,1-2H3;7-16H,5-6H2,1-4H3/q4*+1/i9D2,10D2,20D;;8D2,9D2,19D;.

What are the key properties of 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium?

5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium has a molecular weight of 1342.04 g/mol, XLogP of 23.69, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 163630059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).