2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C77H94N5+5 — CID 158202531

About 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 158202531) has the molecular formula C77H94N5+5 and a molecular weight of 1101.71 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• PubChem CID: 158202531
• Molecular Formula: C77H94N5+5
• Molecular Weight: 1101.71 g/mol
• Exact Mass: 1100.82
• IUPAC Name: 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• SMILES: Cc1cc(C(C)C(C)C)ccc1-c1cccc[n+]1C.Cc1ccc(C)c(-c2cccc[n+]2C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1
• InChI: InChI=1S/C18H24N.C16H20N.C15H18N.2C14H16N/c1-13(2)15(4)16-9-10-17(14(3)12-16)18-8-6-7-11-19(18)5;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;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-11-7-8-12(2)13(10-11)14-6-4-5-9-15(14)3/h6-13,15H,1-5H3;5-12H,1-4H3;5-11H,4H2,1-3H3;2*4-10H,1-3H3/q5*+1/i;1D3,12D;1D3,4D2;1D3
• InChIKey: WSJANIHZVYLUPM-JVXNTZKKSA-N
• XLogP: 16.49
• TPSA: 19.40 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.71
LogP ≤ 5	16.49
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;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 158202531) is 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The canonical SMILES for 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is Cc1cc(C(C)C(C)C)ccc1-c1cccc[n+]1C.Cc1ccc(C)c(-c2cccc[n+]2C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The InChIKey is WSJANIHZVYLUPM-JVXNTZKKSA-N. The full InChI is InChI=1S/C18H24N.C16H20N.C15H18N.2C14H16N/c1-13(2)15(4)16-9-10-17(14(3)12-16)18-8-6-7-11-19(18)5;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;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-11-7-8-12(2)13(10-11)14-6-4-5-9-15(14)3/h6-13,15H,1-5H3;5-12H,1-4H3;5-11H,4H2,1-3H3;2*4-10H,1-3H3/q5*+1/i;1D3,12D;1D3,4D2;1D3;.

What are the key properties of 2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1101.71 g/mol, XLogP of 16.49, 12 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;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 158202531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).