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

C87H114N5+5 — CID 159985733

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

1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 159985733) has the molecular formula C87H114N5+5 and a molecular weight of 1264.11 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 159985733
• Molecular Formula: C87H114N5+5
• Molecular Weight: 1264.11 g/mol
• Exact Mass: 1263.12
• IUPAC Name: 1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])Cc1ccc(-c2c(C)cc(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])Cc1ccc(-c2cc(C)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccc(C([2H])(C)C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccc(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c[n+]2C)c(C)c1
• InChI: InChI=1S/C19H26N.C18H24N.2C17H22N.C16H20N/c1-13(2)9-17-7-8-18(15(4)10-17)19-11-14(3)16(5)12-20(19)6;1-12(2)16-7-8-17(14(4)9-16)18-10-13(3)15(5)11-19(18)6;1-6-15-7-8-16(13(3)9-15)17-10-12(2)14(4)11-18(17)5;1-6-15-7-8-16(13(3)10-15)17-14(4)9-12(2)11-18(17)5;1-11-6-7-15(13(3)8-11)16-14(4)9-12(2)10-17(16)5/h7-8,10-13H,9H2,1-6H3;7-12H,1-6H3;2*7-11H,6H2,1-5H3;6-10H,1-5H3/q5*+1/i1D3,5D3,9D2,13D;1D3,5D3,12D;1D3,4D3;2*1D3,2D3
• InChIKey: GXXODMPGCXNMOJ-CHLOHSMNSA-N
• XLogP: 19.27
• TPSA: 19.40 Ų
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.11
LogP ≤ 5	19.27
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 1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (CID 159985733) is 1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

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

The canonical SMILES for 1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])Cc1ccc(-c2c(C)cc(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])Cc1ccc(-c2cc(C)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccc(C([2H])(C)C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccc(C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c[n+]2C)c(C)c1.

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

The InChIKey is GXXODMPGCXNMOJ-CHLOHSMNSA-N. The full InChI is InChI=1S/C19H26N.C18H24N.2C17H22N.C16H20N/c1-13(2)9-17-7-8-18(15(4)10-17)19-11-14(3)16(5)12-20(19)6;1-12(2)16-7-8-17(14(4)9-16)18-10-13(3)15(5)11-19(18)6;1-6-15-7-8-16(13(3)9-15)17-10-12(2)14(4)11-18(17)5;1-6-15-7-8-16(13(3)10-15)17-14(4)9-12(2)11-18(17)5;1-11-6-7-15(13(3)8-11)16-14(4)9-12(2)10-17(16)5/h7-8,10-13H,9H2,1-6H3;7-12H,1-6H3;2*7-11H,6H2,1-5H3;6-10H,1-5H3/q5*+1/i1D3,5D3,9D2,13D;1D3,5D3,12D;1D3,4D3;2*1D3,2D3.

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

1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1264.11 g/mol, XLogP of 19.27, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 159985733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).