2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

C78H96N3+3 — CID 158827165

About 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 158827165) has the molecular formula C78H96N3+3 and a molecular weight of 1098.79 g/mol. Its IUPAC name is 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 158827165
• Molecular Formula: C78H96N3+3
• Molecular Weight: 1098.79 g/mol
• Exact Mass: 1097.90
• IUPAC Name: 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3cccc(C([2H])(C)C)c3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3cccc(C([2H])([2H])C(C)(C)C)c3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3cccc(C([2H])([2H])C(C)C)c3)c(C([2H])([2H])[2H])cc2C)cc1C
• InChI: InChI=1S/C27H34N.C26H32N.C25H30N/c1-18-13-26(28(8)17-21(18)4)25-15-24(19(2)12-20(25)3)23-11-9-10-22(14-23)16-27(5,6)7;1-17(2)11-22-9-8-10-23(14-22)24-15-25(20(5)12-19(24)4)26-13-18(3)21(6)16-27(26)7;1-16(2)21-9-8-10-22(13-21)23-14-24(19(5)11-18(23)4)25-12-17(3)20(6)15-26(25)7/h9-15,17H,16H2,1-8H3;8-10,12-17H,11H2,1-7H3;8-16H,1-7H3/q3*+1/i2D3,4D3,16D2;4D3,6D3,11D2;4D3,6D3,16D
• InChIKey: NSJLUUMGQZFGMG-XMHXYWLDSA-N
• XLogP: 19.15
• TPSA: 11.64 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.79
LogP ≤ 5	19.15
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-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (CID 158827165) is 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3cccc(C([2H])(C)C)c3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3cccc(C([2H])([2H])C(C)(C)C)c3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3cccc(C([2H])([2H])C(C)C)c3)c(C([2H])([2H])[2H])cc2C)cc1C.

What is the InChIKey of 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is NSJLUUMGQZFGMG-XMHXYWLDSA-N. The full InChI is InChI=1S/C27H34N.C26H32N.C25H30N/c1-18-13-26(28(8)17-21(18)4)25-15-24(19(2)12-20(25)3)23-11-9-10-22(14-23)16-27(5,6)7;1-17(2)11-22-9-8-10-23(14-22)24-15-25(20(5)12-19(24)4)26-13-18(3)21(6)16-27(26)7;1-16(2)21-9-8-10-22(13-21)23-14-24(19(5)11-18(23)4)25-12-17(3)20(6)15-26(25)7/h9-15,17H,16H2,1-8H3;8-10,12-17H,11H2,1-7H3;8-16H,1-7H3/q3*+1/i2D3,4D3,16D2;4D3,6D3,11D2;4D3,6D3,16D.

What are the key properties of 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1098.79 g/mol, XLogP of 19.15, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158827165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).