4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium

C94H106N4+4 — CID 159350258

About 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium

4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium (PubChem CID 159350258) has the molecular formula C94H106N4+4 and a molecular weight of 1318.07 g/mol. Its IUPAC name is 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
• PubChem CID: 159350258
• Molecular Formula: C94H106N4+4
• Molecular Weight: 1318.07 g/mol
• Exact Mass: 1317.00
• IUPAC Name: 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1ccccc1-c1cc(-c2cc(C([2H])(C)C)cc[n+]2C)c(C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccccc1-c1cc(-c2cc(C)cc[n+]2C)c(C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccccc1-c1cc(-c2cccc[n+]2C)c(C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccccc1-c1ccc(C)c(-c2cc(C3([2H])CCCCC3)c(C([2H])([2H])[2H])c[n+]2C)c1
• InChI: InChI=1S/C27H32N.C24H28N.C22H24N.C21H22N/c1-19-10-8-9-13-24(19)23-15-14-20(2)26(16-23)27-17-25(21(3)18-28(27)4)22-11-6-5-7-12-22;1-16(2)20-11-12-25(6)24(14-20)23-15-22(18(4)13-19(23)5)21-10-8-7-9-17(21)3;1-15-10-11-23(5)22(12-15)21-14-20(17(3)13-18(21)4)19-9-7-6-8-16(19)2;1-15-9-5-6-10-18(15)19-14-20(17(3)13-16(19)2)21-11-7-8-12-22(21)4/h8-10,13-18,22H,5-7,11-12H2,1-4H3;7-16H,1-6H3;6-14H,1-5H3;5-14H,1-4H3/q4*+1/i1D3,3D3,22D;3D3,4D3,16D;2D3,3D3;1D3,2D3
• InChIKey: AOEMFLCEYMVNTC-SGBGVOBVSA-N
• XLogP: 22.56
• TPSA: 15.52 Ų
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1318.07
LogP ≤ 5	22.56
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-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?

The IUPAC name of 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium (CID 159350258) is 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium.

What is the SMILES notation for 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?

The canonical SMILES for 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccccc1-c1cc(-c2cc(C([2H])(C)C)cc[n+]2C)c(C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccccc1-c1cc(-c2cc(C)cc[n+]2C)c(C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccccc1-c1cc(-c2cccc[n+]2C)c(C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccccc1-c1ccc(C)c(-c2cc(C3([2H])CCCCC3)c(C([2H])([2H])[2H])c[n+]2C)c1.

What is the InChIKey of 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?

The InChIKey is AOEMFLCEYMVNTC-SGBGVOBVSA-N. The full InChI is InChI=1S/C27H32N.C24H28N.C22H24N.C21H22N/c1-19-10-8-9-13-24(19)23-15-14-20(2)26(16-23)27-17-25(21(3)18-28(27)4)22-11-6-5-7-12-22;1-16(2)20-11-12-25(6)24(14-20)23-15-22(18(4)13-19(23)5)21-10-8-7-9-17(21)3;1-15-10-11-23(5)22(12-15)21-14-20(17(3)13-18(21)4)19-9-7-6-8-16(19)2;1-15-9-5-6-10-18(15)19-14-20(17(3)13-16(19)2)21-11-7-8-12-22(21)4/h8-10,13-18,22H,5-7,11-12H2,1-4H3;7-16H,1-6H3;6-14H,1-5H3;5-14H,1-4H3/q4*+1/i1D3,3D3,22D;3D3,4D3,16D;2D3,3D3;1D3,2D3.

What are the key properties of 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?

4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium has a molecular weight of 1318.07 g/mol, XLogP of 22.56, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium is sourced from PubChem (CID 159350258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).