1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

C77H94N5+5 — CID 158125588

About 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 158125588) has the molecular formula C77H94N5+5 and a molecular weight of 1098.69 g/mol. Its IUPAC name is 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 158125588
• Molecular Formula: C77H94N5+5
• Molecular Weight: 1098.69 g/mol
• Exact Mass: 1097.80
• IUPAC Name: 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: Cc1ccccc1-c1c(C)c(C)cc[n+]1C.Cc1ccccc1-c1ccc(C(C)C)c[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)c(C)c1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1cc(C)c(-c2ccccc2C)[n+](C)c1
• InChI: InChI=1S/2C16H20N.3C15H18N/c1-11-8-6-7-9-15(11)16-14(4)13(3)12(2)10-17(16)5;1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3;1-11-9-13(3)15(16(4)10-11)14-8-6-5-7-12(14)2;1-11-7-5-6-8-14(11)15-9-12(2)13(3)10-16(15)4;1-11-9-10-16(4)15(13(11)3)14-8-6-5-7-12(14)2/h6-10H,1-5H3;5-12H,1-4H3;3*5-10H,1-4H3/q5*+1/i2D3;;1D3;3D3
• InChIKey: HUTNUKUTQKYDTB-DMXMOQJQSA-N
• XLogP: 16.33
• TPSA: 19.40 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.69
LogP ≤ 5	16.33
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-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (CID 158125588) is 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is Cc1ccccc1-c1c(C)c(C)cc[n+]1C.Cc1ccccc1-c1ccc(C(C)C)c[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)c(C)c1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1cc(C)c(-c2ccccc2C)[n+](C)c1.

What is the InChIKey of 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is HUTNUKUTQKYDTB-DMXMOQJQSA-N. The full InChI is InChI=1S/2C16H20N.3C15H18N/c1-11-8-6-7-9-15(11)16-14(4)13(3)12(2)10-17(16)5;1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3;1-11-9-13(3)15(16(4)10-11)14-8-6-5-7-12(14)2;1-11-7-5-6-8-14(11)15-9-12(2)13(3)10-16(15)4;1-11-9-10-16(4)15(13(11)3)14-8-6-5-7-12(14)2/h6-10H,1-5H3;5-12H,1-4H3;3*5-10H,1-4H3/q5*+1/i2D3;;1D3;3D3;.

What are the key properties of 1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1098.69 g/mol, XLogP of 16.33, 9 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-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158125588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).