5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium

C67H84N4+4 — CID 157196501

About 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium

5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 157196501) has the molecular formula C67H84N4+4 and a molecular weight of 961.53 g/mol. Its IUPAC name is 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 157196501
• Molecular Formula: C67H84N4+4
• Molecular Weight: 961.53 g/mol
• Exact Mass: 960.77
• IUPAC Name: 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c(C)c(C)c(-c2ccccc2C)[n+](C)c1C([2H])([2H])[2H].[2H]C([2H])([2H])c1c(C)cc(-c2ccccc2C)[n+](C)c1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(C)cc(-c2ccccc2C)[n+]1C.[2H]C1(c2c[n+](C)c(-c3ccccc3C)cc2C)CCCC1
• InChI: InChI=1S/C19H24N.C17H22N.C16H20N.C15H18N/c1-14-8-4-7-11-17(14)19-12-15(2)18(13-20(19)3)16-9-5-6-10-16;1-11-9-7-8-10-16(11)17-14(4)12(2)13(3)15(5)18(17)6;1-11-8-6-7-9-15(11)16-10-12(2)13(3)14(4)17(16)5;1-11-9-13(3)16(4)15(10-11)14-8-6-5-7-12(14)2/h4,7-8,11-13,16H,5-6,9-10H2,1-3H3;7-10H,1-6H3;6-10H,1-5H3;5-10H,1-4H3/q4*+1/i16D;3D3,5D3;3D3,4D3;3D3
• InChIKey: DVCQKWBFBLMHNO-CKCPTQSGSA-N
• XLogP: 14.69
• TPSA: 15.52 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.53
LogP ≤ 5	14.69
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-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium (CID 157196501) is 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c(C)c(C)c(-c2ccccc2C)[n+](C)c1C([2H])([2H])[2H].[2H]C([2H])([2H])c1c(C)cc(-c2ccccc2C)[n+](C)c1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(C)cc(-c2ccccc2C)[n+]1C.[2H]C1(c2c[n+](C)c(-c3ccccc3C)cc2C)CCCC1.

What is the InChIKey of 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium?

The InChIKey is DVCQKWBFBLMHNO-CKCPTQSGSA-N. The full InChI is InChI=1S/C19H24N.C17H22N.C16H20N.C15H18N/c1-14-8-4-7-11-17(14)19-12-15(2)18(13-20(19)3)16-9-5-6-10-16;1-11-9-7-8-10-16(11)17-14(4)12(2)13(3)15(5)18(17)6;1-11-8-6-7-9-15(11)16-10-12(2)13(3)14(4)17(16)5;1-11-9-13(3)16(4)15(10-11)14-8-6-5-7-12(14)2/h4,7-8,11-13,16H,5-6,9-10H2,1-3H3;7-10H,1-6H3;6-10H,1-5H3;5-10H,1-4H3/q4*+1/i16D;3D3,5D3;3D3,4D3;3D3.

What are the key properties of 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium?

5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 961.53 g/mol, XLogP of 14.69, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 157196501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).