1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)

C60H72N4+4 — CID 163681310

About 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)

1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium) (PubChem CID 163681310) has the molecular formula C60H72N4+4 and a molecular weight of 852.28 g/mol. Its IUPAC name is 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium).

Molecular Properties

• Compound Name: 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)
• PubChem CID: 163681310
• Molecular Formula: C60H72N4+4
• Molecular Weight: 852.28 g/mol
• Exact Mass: 851.59
• IUPAC Name: 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)
• SMILES: Cc1ccc(-c2cccc(C)[n+]2C)c(C)c1.Cc1ccc(C)c(-c2cccc(C)[n+]2C)c1.Cc1ccc(C)c(-c2cccc(C)[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2cccc(C)[n+]2C)c(C)c1
• InChI: InChI=1S/4C15H18N/c2*1-11-8-9-14(12(2)10-11)15-7-5-6-13(3)16(15)4;2*1-11-8-9-12(2)14(10-11)15-7-5-6-13(3)16(15)4/h4*5-10H,1-4H3/q4*+1/i1D3
• InChIKey: JEIIGAAONYTKAM-AGUGZIQGSA-N
• XLogP: 12.41
• TPSA: 15.52 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.28
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 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)?

The IUPAC name of 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium) (CID 163681310) is 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium).

What is the SMILES notation for 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)?

The canonical SMILES for 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium) is Cc1ccc(-c2cccc(C)[n+]2C)c(C)c1.Cc1ccc(C)c(-c2cccc(C)[n+]2C)c1.Cc1ccc(C)c(-c2cccc(C)[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2cccc(C)[n+]2C)c(C)c1.

What is the InChIKey of 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)?

The InChIKey is JEIIGAAONYTKAM-AGUGZIQGSA-N. The full InChI is InChI=1S/4C15H18N/c2*1-11-8-9-14(12(2)10-11)15-7-5-6-13(3)16(15)4;2*1-11-8-9-12(2)14(10-11)15-7-5-6-13(3)16(15)4/h4*5-10H,1-4H3/q4*+1/i1D3;;;.

What are the key properties of 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)?

1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium) has a molecular weight of 852.28 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium) is sourced from PubChem (CID 163681310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).