4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium

C99H138N5+5 — CID 162239212

About 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium

4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium (PubChem CID 162239212) has the molecular formula C99H138N5+5 and a molecular weight of 1410.30 g/mol. Its IUPAC name is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
• PubChem CID: 162239212
• Molecular Formula: C99H138N5+5
• Molecular Weight: 1410.30 g/mol
• Exact Mass: 1409.17
• IUPAC Name: 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
• SMILES: Cc1ccc(-c2cc(CC(C)(C)C)c(CC(C)(C)C)c[n+]2C)c(C)c1.Cc1ccc(-c2ccc(C(C)C)c[n+]2C)c(C)c1.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])(C)C)c[n+]2C)c(C)c1
• InChI: InChI=1S/2C24H36N.3C17H22N/c2*1-17-10-11-21(18(2)12-17)22-13-19(14-23(3,4)5)20(16-25(22)9)15-24(6,7)8;2*1-12(2)15-7-9-17(18(5)11-15)16-8-6-13(3)10-14(16)4;1-12(2)16-11-18(5)17(10-14(16)4)15-9-7-6-8-13(15)3/h2*10-13,16H,14-15H2,1-9H3;3*6-12H,1-5H3/q5*+1/i1D3,14D2,15D2;;3D3,12D;;12D
• InChIKey: LGPXHEYCIZXZLM-OBRMMLCNSA-N
• XLogP: 23.70
• TPSA: 19.40 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.30
LogP ≤ 5	23.70
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 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium?

The IUPAC name of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium (CID 162239212) is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium.

What is the SMILES notation for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium?

The canonical SMILES for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium is Cc1ccc(-c2cc(CC(C)(C)C)c(CC(C)(C)C)c[n+]2C)c(C)c1.Cc1ccc(-c2ccc(C(C)C)c[n+]2C)c(C)c1.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])(C)C)c[n+]2C)c(C)c1.

What is the InChIKey of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium?

The InChIKey is LGPXHEYCIZXZLM-OBRMMLCNSA-N. The full InChI is InChI=1S/2C24H36N.3C17H22N/c2*1-17-10-11-21(18(2)12-17)22-13-19(14-23(3,4)5)20(16-25(22)9)15-24(6,7)8;2*1-12(2)15-7-9-17(18(5)11-15)16-8-6-13(3)10-14(16)4;1-12(2)16-11-18(5)17(10-14(16)4)15-9-7-6-8-13(15)3/h2*10-13,16H,14-15H2,1-9H3;3*6-12H,1-5H3/q5*+1/i1D3,14D2,15D2;;3D3,12D;;12D.

What are the key properties of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium?

4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium has a molecular weight of 1410.30 g/mol, XLogP of 23.70, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 162239212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).