2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C87H114N5+5 — CID 159790162

About 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 159790162) has the molecular formula C87H114N5+5 and a molecular weight of 1259.08 g/mol. Its IUPAC name is 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• PubChem CID: 159790162
• Molecular Formula: C87H114N5+5
• Molecular Weight: 1259.08 g/mol
• Exact Mass: 1258.09
• IUPAC Name: 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• SMILES: [2H]C(C)(C)c1ccc(-c2cc(C)c(C([2H])(C)C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1cc(C)c(-c2ccc(C([2H])(C)C([2H])([2H])[2H])cc2C)[n+](C)c1.[2H]C([2H])([2H])c1cc(C)c(-c2ccc(C([2H])([2H])C([2H])([2H])[2H])cc2C)[n+](C)c1.[2H]C([2H])([2H])c1ccc(-c2c(C)c(C)cc[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c[n+]2C)c(C)c1
• InChI: InChI=1S/C20H28N.C18H24N.C17H22N.2C16H20N/c1-13(2)17-8-9-18(15(5)10-17)20-11-16(6)19(14(3)4)12-21(20)7;1-12(2)16-7-8-17(14(4)10-16)18-15(5)9-13(3)11-19(18)6;1-6-15-7-8-16(13(3)10-15)17-14(4)9-12(2)11-18(17)5;1-11-6-7-15(13(3)8-11)16-14(4)9-12(2)10-17(16)5;1-11-6-7-15(13(3)10-11)16-14(4)12(2)8-9-17(16)5/h8-14H,1-7H3;7-12H,1-6H3;7-11H,6H2,1-5H3;2*6-10H,1-5H3/q5*+1/i3D3,13D,14D;1D3,3D3,12D;1D3,2D3,6D2;1D3,2D3;1D3
• InChIKey: CCPRVNMHWFTPFV-DNWJEUAYSA-N
• XLogP: 19.76
• TPSA: 19.40 Ų
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.08
LogP ≤ 5	19.76
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 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 159790162) is 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

What is the SMILES notation for 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The canonical SMILES for 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C(C)(C)c1ccc(-c2cc(C)c(C([2H])(C)C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1cc(C)c(-c2ccc(C([2H])(C)C([2H])([2H])[2H])cc2C)[n+](C)c1.[2H]C([2H])([2H])c1cc(C)c(-c2ccc(C([2H])([2H])C([2H])([2H])[2H])cc2C)[n+](C)c1.[2H]C([2H])([2H])c1ccc(-c2c(C)c(C)cc[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c[n+]2C)c(C)c1.

What is the InChIKey of 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The InChIKey is CCPRVNMHWFTPFV-DNWJEUAYSA-N. The full InChI is InChI=1S/C20H28N.C18H24N.C17H22N.2C16H20N/c1-13(2)17-8-9-18(15(5)10-17)20-11-16(6)19(14(3)4)12-21(20)7;1-12(2)16-7-8-17(14(4)10-16)18-15(5)9-13(3)11-19(18)6;1-6-15-7-8-16(13(3)10-15)17-14(4)9-12(2)11-18(17)5;1-11-6-7-15(13(3)8-11)16-14(4)9-12(2)10-17(16)5;1-11-6-7-15(13(3)10-11)16-14(4)12(2)8-9-17(16)5/h8-14H,1-7H3;7-12H,1-6H3;7-11H,6H2,1-5H3;2*6-10H,1-5H3/q5*+1/i3D3,13D,14D;1D3,3D3,12D;1D3,2D3,6D2;1D3,2D3;1D3.

What are the key properties of 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1259.08 g/mol, XLogP of 19.76, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 159790162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).