2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C60H72N4+4 — CID 162184943

About 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 162184943) has the molecular formula C60H72N4+4 and a molecular weight of 855.30 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 162184943
• Molecular Formula: C60H72N4+4
• Molecular Weight: 855.30 g/mol
• Exact Mass: 854.61
• IUPAC Name: 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: Cc1ccc(-c2c(C)cccc2C)[n+](C)c1.Cc1ccc(C)c(-c2ccc(C)c[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2c(C)cccc2C)[n+](C)c1.[2H]C([2H])([2H])c1ccc(-c2cc(C)ccc2C)[n+](C)c1
• InChI: InChI=1S/4C15H18N/c2*1-11-5-7-13(3)14(9-11)15-8-6-12(2)10-16(15)4;2*1-11-8-9-14(16(4)10-11)15-12(2)6-5-7-13(15)3/h4*5-10H,1-4H3/q4*+1/i2D3;;1D3
• InChIKey: FJBCTNCWZYHYFQ-KLIFJYRISA-N
• XLogP: 12.41
• TPSA: 15.52 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.30
LogP ≤ 5	12.41
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 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 162184943) is 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is Cc1ccc(-c2c(C)cccc2C)[n+](C)c1.Cc1ccc(C)c(-c2ccc(C)c[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2c(C)cccc2C)[n+](C)c1.[2H]C([2H])([2H])c1ccc(-c2cc(C)ccc2C)[n+](C)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is FJBCTNCWZYHYFQ-KLIFJYRISA-N. The full InChI is InChI=1S/4C15H18N/c2*1-11-5-7-13(3)14(9-11)15-8-6-12(2)10-16(15)4;2*1-11-8-9-14(16(4)10-11)15-12(2)6-5-7-13(15)3/h4*5-10H,1-4H3/q4*+1/i2D3;;1D3;.

What are the key properties of 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 855.30 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 162184943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).