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

C64H80N4+4 — CID 158020080

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

6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 158020080) has the molecular formula C64H80N4+4 and a molecular weight of 923.48 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 158020080
• Molecular Formula: C64H80N4+4
• Molecular Weight: 923.48 g/mol
• Exact Mass: 922.75
• IUPAC Name: 6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium
• SMILES: Cc1ccc(-c2ccc(C)c(C)[n+]2C)c(C)c1.Cc1cccc(-c2ccc(C)c(C)[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])[n+]2C)c(C)c1.[2H]C([2H])([2H])c1cccc(-c2ccc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])[n+]2C)c1C
• InChI: InChI=1S/4C16H20N/c2*1-11-6-8-15(13(3)10-11)16-9-7-12(2)14(4)17(16)5;2*1-11-7-6-8-15(13(11)3)16-10-9-12(2)14(4)17(16)5/h4*6-10H,1-5H3/q4*+1/i1D3,2D3,4D3;;1D3,2D3,4D3
• InChIKey: SUCVHVBESXJZQT-SALRUNJHSA-N
• XLogP: 13.65
• TPSA: 15.52 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.48
LogP ≤ 5	13.65
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 6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium (CID 158020080) is 6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium.

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

The canonical SMILES for 6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium is Cc1ccc(-c2ccc(C)c(C)[n+]2C)c(C)c1.Cc1cccc(-c2ccc(C)c(C)[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])[n+]2C)c(C)c1.[2H]C([2H])([2H])c1cccc(-c2ccc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])[n+]2C)c1C.

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

The InChIKey is SUCVHVBESXJZQT-SALRUNJHSA-N. The full InChI is InChI=1S/4C16H20N/c2*1-11-6-8-15(13(3)10-11)16-9-7-12(2)14(4)17(16)5;2*1-11-7-6-8-15(13(11)3)16-10-9-12(2)14(4)17(16)5/h4*6-10H,1-5H3/q4*+1/i1D3,2D3,4D3;;1D3,2D3,4D3;.

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

6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 923.48 g/mol, XLogP of 13.65, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158020080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).