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

C102H121F3N4+4 — CID 163472074

About 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 163472074) has the molecular formula C102H121F3N4+4 and a molecular weight of 1489.29 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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 163472074
• Molecular Formula: C102H121F3N4+4
• Molecular Weight: 1489.29 g/mol
• Exact Mass: 1488.13
• 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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccc(C([2H])([2H])C(C)(C)C(F)(F)F)cc3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccc(C([2H])([2H])C(C)(C)C)cc3)c(C([2H])([2H])[2H])cc2C)cc1C.[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)c3)c(C([2H])([2H])[2H])cc2C)cc1C
• InChI: InChI=1S/C27H31F3N.C27H34N.C25H30N.C23H26N/c1-17-13-25(31(7)16-20(17)4)24-14-23(18(2)12-19(24)3)22-10-8-21(9-11-22)15-26(5,6)27(28,29)30;1-18-14-26(28(8)17-21(18)4)25-15-24(19(2)13-20(25)3)23-11-9-22(10-12-23)16-27(5,6)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;1-15-8-7-9-20(10-15)21-13-22(18(4)11-17(21)3)23-12-16(2)19(5)14-24(23)6/h8-14,16H,15H2,1-7H3;9-15,17H,16H2,1-8H3;8-16H,1-7H3;7-14H,1-6H3/q4*+1/i2D3,4D3,15D2;2D3,4D3,16D2;4D3,6D3,16D;3D3,5D3
• InChIKey: QKTKZWBMEARPQD-HMQMHXOUSA-N
• XLogP: 25.47
• TPSA: 15.52 Ų
• Rotatable Bonds: 20
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1489.29
LogP ≤ 5	25.47
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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (CID 163472074) is 2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccc(C([2H])([2H])C(C)(C)C(F)(F)F)cc3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccc(C([2H])([2H])C(C)(C)C)cc3)c(C([2H])([2H])[2H])cc2C)cc1C.[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)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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is QKTKZWBMEARPQD-HMQMHXOUSA-N. The full InChI is InChI=1S/C27H31F3N.C27H34N.C25H30N.C23H26N/c1-17-13-25(31(7)16-20(17)4)24-14-23(18(2)12-19(24)3)22-10-8-21(9-11-22)15-26(5,6)27(28,29)30;1-18-14-26(28(8)17-21(18)4)25-15-24(19(2)13-20(25)3)23-11-9-22(10-12-23)16-27(5,6)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;1-15-8-7-9-20(10-15)21-13-22(18(4)11-17(21)3)23-12-16(2)19(5)14-24(23)6/h8-14,16H,15H2,1-7H3;9-15,17H,16H2,1-8H3;8-16H,1-7H3;7-14H,1-6H3/q4*+1/i2D3,4D3,15D2;2D3,4D3,16D2;4D3,6D3,16D;3D3,5D3.

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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1489.29 g/mol, XLogP of 25.47, 20 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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 163472074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).