5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium

C68H86N4+4 — CID 163983013

About 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium

5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium (PubChem CID 163983013) has the molecular formula C68H86N4+4 and a molecular weight of 971.54 g/mol. Its IUPAC name is 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium.

Molecular Properties

• Compound Name: 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium
• PubChem CID: 163983013
• Molecular Formula: C68H86N4+4
• Molecular Weight: 971.54 g/mol
• Exact Mass: 970.76
• IUPAC Name: 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium
• SMILES: CCc1c[n+](C)c(-c2ccc(C)cc2C)cc1C.CCc1ccc(-c2ccc(C)cc2C)[n+](C)c1.[2H]C([2H])([2H])c1cc(-c2ccc(C)cc2C)[n+](C)cc1C([2H])([2H])C.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)C([2H])([2H])CCC3([2H])[2H])c(C)c1
• InChI: InChI=1S/C18H22N.2C17H22N.C16H20N/c1-13-8-9-17(14(2)10-13)18-11-15-6-4-5-7-16(15)12-19(18)3;2*1-6-15-11-18(5)17(10-13(15)3)16-8-7-12(2)9-14(16)4;1-5-14-7-9-16(17(4)11-14)15-8-6-12(2)10-13(15)3/h8-12H,4-7H2,1-3H3;2*7-11H,6H2,1-5H3;6-11H,5H2,1-4H3/q4*+1/i1D3,6D2,7D2;3D3,6D2
• InChIKey: JYVASBMSUFKJGN-AVQMIDJASA-N
• XLogP: 14.36
• TPSA: 15.52 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.54
LogP ≤ 5	14.36
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 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium?

The IUPAC name of 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium (CID 163983013) is 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium.

What is the SMILES notation for 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium?

The canonical SMILES for 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium is CCc1c[n+](C)c(-c2ccc(C)cc2C)cc1C.CCc1ccc(-c2ccc(C)cc2C)[n+](C)c1.[2H]C([2H])([2H])c1cc(-c2ccc(C)cc2C)[n+](C)cc1C([2H])([2H])C.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)C([2H])([2H])CCC3([2H])[2H])c(C)c1.

What is the InChIKey of 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium?

The InChIKey is JYVASBMSUFKJGN-AVQMIDJASA-N. The full InChI is InChI=1S/C18H22N.2C17H22N.C16H20N/c1-13-8-9-17(14(2)10-13)18-11-15-6-4-5-7-16(15)12-19(18)3;2*1-6-15-11-18(5)17(10-13(15)3)16-8-7-12(2)9-14(16)4;1-5-14-7-9-16(17(4)11-14)15-8-6-12(2)10-13(15)3/h8-12H,4-7H2,1-3H3;2*7-11H,6H2,1-5H3;6-11H,5H2,1-4H3/q4*+1/i1D3,6D2,7D2;3D3,6D2;;.

What are the key properties of 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium?

5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium has a molecular weight of 971.54 g/mol, XLogP of 14.36, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium is sourced from PubChem (CID 163983013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).