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

C91H122N5+5 — CID 158309852

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

4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 158309852) has the molecular formula C91H122N5+5 and a molecular weight of 1305.13 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 158309852
• Molecular Formula: C91H122N5+5
• Molecular Weight: 1305.13 g/mol
• Exact Mass: 1304.09
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: Cc1cc(-c2ccccc2C)[n+](C)cc1CC(C)C.[2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1CC.[2H]C([2H])(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1CC.[2H]C([2H])([2H])C([2H])(C)c1cc(C([2H])(C)C([2H])([2H])[2H])c(-c2ccccc2C)[n+](C)c1
• InChI: InChI=1S/C19H26N.4C18H24N/c1-13(2)16-11-18(14(3)4)19(20(6)12-16)17-10-8-7-9-15(17)5;1-13(2)10-16-12-19(5)18(11-15(16)4)17-9-7-6-8-14(17)3;1-6-15-12-19(5)18(11-17(15)13(2)3)16-10-8-7-9-14(16)4;2*1-6-15-11-18(16-10-8-7-9-14(16)4)19(5)12-17(15)13(2)3/h7-14H,1-6H3;6-9,11-13H,10H2,1-5H3;3*7-13H,6H2,1-5H3/q5*+1/i1D3,3D3,13D,14D;;13D;2D3,6D2,13D;2D3,13D
• InChIKey: AJFWFHBOTRTPET-YSYOXUFFSA-N
• XLogP: 21.24
• TPSA: 19.40 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1305.13
LogP ≤ 5	21.24
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-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 158309852) is 4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

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

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is Cc1cc(-c2ccccc2C)[n+](C)cc1CC(C)C.[2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1CC.[2H]C([2H])(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1CC.[2H]C([2H])([2H])C([2H])(C)c1cc(C([2H])(C)C([2H])([2H])[2H])c(-c2ccccc2C)[n+](C)c1.

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

The InChIKey is AJFWFHBOTRTPET-YSYOXUFFSA-N. The full InChI is InChI=1S/C19H26N.4C18H24N/c1-13(2)16-11-18(14(3)4)19(20(6)12-16)17-10-8-7-9-15(17)5;1-13(2)10-16-12-19(5)18(11-15(16)4)17-9-7-6-8-14(17)3;1-6-15-12-19(5)18(11-17(15)13(2)3)16-10-8-7-9-14(16)4;2*1-6-15-11-18(16-10-8-7-9-14(16)4)19(5)12-17(15)13(2)3/h7-14H,1-6H3;6-9,11-13H,10H2,1-5H3;3*7-13H,6H2,1-5H3/q5*+1/i1D3,3D3,13D,14D;;13D;2D3,6D2,13D;2D3,13D.

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

4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 1305.13 g/mol, XLogP of 21.24, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 158309852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).