5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium

C69H90N4+4 — CID 159813023

About 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium

5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium (PubChem CID 159813023) has the molecular formula C69H90N4+4 and a molecular weight of 978.53 g/mol. Its IUPAC name is 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium
• PubChem CID: 159813023
• Molecular Formula: C69H90N4+4
• Molecular Weight: 978.53 g/mol
• Exact Mass: 977.73
• IUPAC Name: 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium
• SMILES: Cc1cc(-c2ccc(C)c(C)c2C)[n+](C)cc1C.Cc1ccccc1-c1ccc(CC(C)(C)C)c[n+]1C.[2H]C(C)(C)c1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])(c1ccc(-c2ccccc2C)[n+](C)c1)C(C)(C)C
• InChI: InChI=1S/2C18H24N.C17H22N.C16H20N/c2*1-14-8-6-7-9-16(14)17-11-10-15(13-19(17)5)12-18(2,3)4;1-11-7-8-16(15(5)14(11)4)17-9-12(2)13(3)10-18(17)6;1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3/h2*6-11,13H,12H2,1-5H3;7-10H,1-6H3;5-12H,1-4H3/q4*+1/i12D2;;;12D
• InChIKey: BFWVNSWPFQFXFW-UCSWSGTASA-N
• XLogP: 15.48
• TPSA: 15.52 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.53
LogP ≤ 5	15.48
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-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium?

The IUPAC name of 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium (CID 159813023) is 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium?

The canonical SMILES for 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium is Cc1cc(-c2ccc(C)c(C)c2C)[n+](C)cc1C.Cc1ccccc1-c1ccc(CC(C)(C)C)c[n+]1C.[2H]C(C)(C)c1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])(c1ccc(-c2ccccc2C)[n+](C)c1)C(C)(C)C.

What is the InChIKey of 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium?

The InChIKey is BFWVNSWPFQFXFW-UCSWSGTASA-N. The full InChI is InChI=1S/2C18H24N.C17H22N.C16H20N/c2*1-14-8-6-7-9-16(14)17-11-10-15(13-19(17)5)12-18(2,3)4;1-11-7-8-16(15(5)14(11)4)17-9-12(2)13(3)10-18(17)6;1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3/h2*6-11,13H,12H2,1-5H3;7-10H,1-6H3;5-12H,1-4H3/q4*+1/i12D2;;;12D.

What are the key properties of 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium?

5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium has a molecular weight of 978.53 g/mol, XLogP of 15.48, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium is sourced from PubChem (CID 159813023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).