1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)

C90H108N6+6 — CID 159170568

About 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)

1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium) (PubChem CID 159170568) has the molecular formula C90H108N6+6 and a molecular weight of 1276.91 g/mol. Its IUPAC name is 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium).

Molecular Properties

• Compound Name: 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)
• PubChem CID: 159170568
• Molecular Formula: C90H108N6+6
• Molecular Weight: 1276.91 g/mol
• Exact Mass: 1275.88
• IUPAC Name: 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)
• SMILES: Cc1ccc(-c2c(C)ccc[n+]2C)c(C)c1.Cc1ccc(C)c(-c2cccc[n+]2C)c1C.Cc1ccc(C)c(-c2cccc[n+]2C)c1C.Cc1cccc(-c2c(C)ccc[n+]2C)c1C.Cc1cccc(-c2c(C)ccc[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc[n+]2C)c(C)c1
• InChI: InChI=1S/6C15H18N/c2*1-11-7-5-9-14(13(11)3)15-12(2)8-6-10-16(15)4;2*1-11-7-8-14(13(3)10-11)15-12(2)6-5-9-16(15)4;2*1-11-8-9-12(2)15(13(11)3)14-7-5-6-10-16(14)4/h6*5-10H,1-4H3/q6*+1/i;;1D3
• InChIKey: OQYGMLDOEXJBMV-IDGSXTKZSA-N
• XLogP: 18.62
• TPSA: 23.28 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1276.91
LogP ≤ 5	18.62
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 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)?

The IUPAC name of 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium) (CID 159170568) is 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium).

What is the SMILES notation for 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)?

The canonical SMILES for 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium) is Cc1ccc(-c2c(C)ccc[n+]2C)c(C)c1.Cc1ccc(C)c(-c2cccc[n+]2C)c1C.Cc1ccc(C)c(-c2cccc[n+]2C)c1C.Cc1cccc(-c2c(C)ccc[n+]2C)c1C.Cc1cccc(-c2c(C)ccc[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc[n+]2C)c(C)c1.

What is the InChIKey of 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)?

The InChIKey is OQYGMLDOEXJBMV-IDGSXTKZSA-N. The full InChI is InChI=1S/6C15H18N/c2*1-11-7-5-9-14(13(11)3)15-12(2)8-6-10-16(15)4;2*1-11-7-8-14(13(3)10-11)15-12(2)6-5-9-16(15)4;2*1-11-8-9-12(2)15(13(11)3)14-7-5-6-10-16(14)4/h6*5-10H,1-4H3/q6*+1/i;;1D3;;;.

What are the key properties of 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)?

1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium) has a molecular weight of 1276.91 g/mol, XLogP of 18.62, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium) is sourced from PubChem (CID 159170568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).