3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

C62H76N4+4 — CID 160691378

About 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 160691378) has the molecular formula C62H76N4+4 and a molecular weight of 887.38 g/mol. Its IUPAC name is 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 160691378
• Molecular Formula: C62H76N4+4
• Molecular Weight: 887.38 g/mol
• Exact Mass: 886.67
• IUPAC Name: 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: CCc1cc[n+](C)c(-c2ccccc2C)c1.[2H]C([2H])(C)c1ccc[n+](C)c1-c1ccccc1C.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2ccccc2C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1
• InChI: InChI=1S/2C16H20N.2C15H18N/c1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3;1-4-13-9-7-11-16(3)15(13)14-10-6-5-8-12(14)2;1-4-13-9-10-16(3)15(11-13)14-8-6-5-7-12(14)2/h2*5-12H,1-4H3;2*5-11H,4H2,1-3H3/q4*+1/i2*1D3,12D;4D2
• InChIKey: IRIQXAXWVXGWPH-PBHBHDIRSA-N
• XLogP: 13.32
• TPSA: 15.52 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.38
LogP ≤ 5	13.32
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 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 160691378) is 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

What is the SMILES notation for 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The canonical SMILES for 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is CCc1cc[n+](C)c(-c2ccccc2C)c1.[2H]C([2H])(C)c1ccc[n+](C)c1-c1ccccc1C.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2ccccc2C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1.

What is the InChIKey of 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The InChIKey is IRIQXAXWVXGWPH-PBHBHDIRSA-N. The full InChI is InChI=1S/2C16H20N.2C15H18N/c1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3;1-4-13-9-7-11-16(3)15(13)14-10-6-5-8-12(14)2;1-4-13-9-10-16(3)15(11-13)14-8-6-5-7-12(14)2/h2*5-12H,1-4H3;2*5-11H,4H2,1-3H3/q4*+1/i2*1D3,12D;4D2;.

What are the key properties of 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 887.38 g/mol, XLogP of 13.32, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 160691378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).