2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium

C76H92N5+5 — CID 158988047

About 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium

2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 158988047) has the molecular formula C76H92N5+5 and a molecular weight of 1094.72 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium
• PubChem CID: 158988047
• Molecular Formula: C76H92N5+5
• Molecular Weight: 1094.72 g/mol
• Exact Mass: 1093.85
• IUPAC Name: 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium
• SMILES: Cc1ccc(C)c(-c2cccc[n+]2C)c1.[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])C([2H])(c1ccc(-c2cccc[n+]2C)c(C)c1)C([2H])([2H])[2H].[2H]C([2H])([2H])Cc1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(C)c(-c2cccc[n+]2C)c1
• InChI: InChI=1S/C17H22N.C16H20N.C15H18N.2C14H16N/c1-13(2)11-15-8-9-16(14(3)12-15)17-7-5-6-10-18(17)4;1-12(2)14-8-9-15(13(3)11-14)16-7-5-6-10-17(16)4;1-4-13-8-9-14(12(2)11-13)15-7-5-6-10-16(15)3;2*1-11-7-8-12(2)13(10-11)14-6-4-5-9-15(14)3/h5-10,12-13H,11H2,1-4H3;5-12H,1-4H3;5-11H,4H2,1-3H3;2*4-10H,1-3H3/q5*+1/i1D3,11D2,13D;1D3,2D3,12D;2*1D3
• InChIKey: DGJSKQWLZCNGRH-ZNUZLSDSSA-N
• XLogP: 15.93
• TPSA: 19.40 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.72
LogP ≤ 5	15.93
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-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 158988047) is 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium?

The canonical SMILES for 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium is Cc1ccc(C)c(-c2cccc[n+]2C)c1.[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])C([2H])(c1ccc(-c2cccc[n+]2C)c(C)c1)C([2H])([2H])[2H].[2H]C([2H])([2H])Cc1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(C)c(-c2cccc[n+]2C)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium?

The InChIKey is DGJSKQWLZCNGRH-ZNUZLSDSSA-N. The full InChI is InChI=1S/C17H22N.C16H20N.C15H18N.2C14H16N/c1-13(2)11-15-8-9-16(14(3)12-15)17-7-5-6-10-18(17)4;1-12(2)14-8-9-15(13(3)11-14)16-7-5-6-10-17(16)4;1-4-13-8-9-14(12(2)11-13)15-7-5-6-10-16(15)3;2*1-11-7-8-12(2)13(10-11)14-6-4-5-9-15(14)3/h5-10,12-13H,11H2,1-4H3;5-12H,1-4H3;5-11H,4H2,1-3H3;2*4-10H,1-3H3/q5*+1/i1D3,11D2,13D;1D3,2D3,12D;2*1D3;.

What are the key properties of 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium?

2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1094.72 g/mol, XLogP of 15.93, 14 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-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 158988047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).