5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C77H106N4+4 — CID 161270198

About 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 161270198) has the molecular formula C77H106N4+4 and a molecular weight of 1098.79 g/mol. Its IUPAC name is 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• PubChem CID: 161270198
• Molecular Formula: C77H106N4+4
• Molecular Weight: 1098.79 g/mol
• Exact Mass: 1097.91
• IUPAC Name: 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• SMILES: Cc1ccccc1-c1cc(C(C)(C)C)c(C(C)(C)C)c[n+]1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)c(C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc(C)c(C([2H])([2H])C(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(C)C)c[n+]2C)c(C)c1
• InChI: InChI=1S/C21H30N.2C19H26N.C18H24N/c1-15-11-9-10-12-16(15)19-13-17(20(2,3)4)18(14-22(19)8)21(5,6)7;1-13-8-9-16(14(2)10-13)18-11-15(3)17(12-20(18)7)19(4,5)6;1-13(2)9-17-12-20(6)19(11-15(17)4)18-8-7-14(3)10-16(18)5;1-13-7-9-16(14(2)11-13)17-10-8-15(12-19(17)6)18(3,4)5/h9-14H,1-8H3;8-12H,1-7H3;7-8,10-13H,9H2,1-6H3;7-12H,1-6H3/q4*+1/i;1D3;3D3,9D2;1D3
• InChIKey: ZIENGNGHNKNEHY-UTPQJZHGSA-N
• XLogP: 17.88
• TPSA: 15.52 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.79
LogP ≤ 5	17.88
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-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 161270198) is 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

What is the SMILES notation for 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The canonical SMILES for 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is Cc1ccccc1-c1cc(C(C)(C)C)c(C(C)(C)C)c[n+]1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)c(C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc(C)c(C([2H])([2H])C(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(C)C)c[n+]2C)c(C)c1.

What is the InChIKey of 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The InChIKey is ZIENGNGHNKNEHY-UTPQJZHGSA-N. The full InChI is InChI=1S/C21H30N.2C19H26N.C18H24N/c1-15-11-9-10-12-16(15)19-13-17(20(2,3)4)18(14-22(19)8)21(5,6)7;1-13-8-9-16(14(2)10-13)18-11-15(3)17(12-20(18)7)19(4,5)6;1-13(2)9-17-12-20(6)19(11-15(17)4)18-8-7-14(3)10-16(18)5;1-13-7-9-16(14(2)11-13)17-10-8-15(12-19(17)6)18(3,4)5/h9-14H,1-8H3;8-12H,1-7H3;7-8,10-13H,9H2,1-6H3;7-12H,1-6H3/q4*+1/i;1D3;3D3,9D2;1D3.

What are the key properties of 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1098.79 g/mol, XLogP of 17.88, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 161270198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).