5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium

C82H104N5+5 — CID 159515330

About 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium

5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 159515330) has the molecular formula C82H104N5+5 and a molecular weight of 1170.84 g/mol. Its IUPAC name is 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 159515330
• Molecular Formula: C82H104N5+5
• Molecular Weight: 1170.84 g/mol
• Exact Mass: 1169.90
• IUPAC Name: 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: CCc1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])([2H])C.[2H]C([2H])(c1cc[n+](C)c(-c2ccccc2C)c1)C(C)C.[2H]C([2H])(c1ccc(-c2ccccc2C)[n+](C)c1)C(C)C
• InChI: InChI=1S/2C17H22N.3C16H20N/c1-13(2)11-15-9-10-18(4)17(12-15)16-8-6-5-7-14(16)3;1-13(2)11-15-9-10-17(18(4)12-15)16-8-6-5-7-14(16)3;1-5-14-10-16(17(4)11-13(14)3)15-9-7-6-8-12(15)2;2*1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h2*5-10,12-13H,11H2,1-4H3;3*6-11H,5H2,1-4H3/q5*+1/i2*11D2;3D3,5D2;5D2
• InChIKey: PPRKIMONPGCBEK-ZYSLCXKDSA-N
• XLogP: 17.44
• TPSA: 19.40 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.84
LogP ≤ 5	17.44
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)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium (CID 159515330) is 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium is CCc1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])([2H])C.[2H]C([2H])(c1cc[n+](C)c(-c2ccccc2C)c1)C(C)C.[2H]C([2H])(c1ccc(-c2ccccc2C)[n+](C)c1)C(C)C.

What is the InChIKey of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is PPRKIMONPGCBEK-ZYSLCXKDSA-N. The full InChI is InChI=1S/2C17H22N.3C16H20N/c1-13(2)11-15-9-10-18(4)17(12-15)16-8-6-5-7-14(16)3;1-13(2)11-15-9-10-17(18(4)12-15)16-8-6-5-7-14(16)3;1-5-14-10-16(17(4)11-13(14)3)15-9-7-6-8-12(15)2;2*1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h2*5-10,12-13H,11H2,1-4H3;3*6-11H,5H2,1-4H3/q5*+1/i2*11D2;3D3,5D2;5D2;.

What are the key properties of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?

5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 1170.84 g/mol, XLogP of 17.44, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 159515330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).