4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C91H110N4+4 — CID 159939402

About 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 159939402) has the molecular formula C91H110N4+4 and a molecular weight of 1269.97 g/mol. Its IUPAC name is 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• PubChem CID: 159939402
• Molecular Formula: C91H110N4+4
• Molecular Weight: 1269.97 g/mol
• Exact Mass: 1268.93
• IUPAC Name: 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• SMILES: C.C.C.C.Cc1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1.Cc1ccc(-c2ccccc2)cc1-c1cccc[n+]1C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])C(C)C)c(C([2H])([2H])C(C)C)c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1
• InChI: InChI=1S/C28H36N.2C20H20N.C19H18N.4CH4/c1-19(2)13-24-16-28(29(7)18-25(24)14-20(3)4)27-17-26(21(5)15-22(27)6)23-11-9-8-10-12-23;2*1-15-13-16(2)19(20-11-7-8-12-21(20)3)14-18(15)17-9-5-4-6-10-17;1-15-11-12-17(16-8-4-3-5-9-16)14-18(15)19-10-6-7-13-20(19)2;;;;/h8-12,15-20H,13-14H2,1-7H3;2*4-14H,1-3H3;3-14H,1-2H3;4*1H4/q4*+1;;;;/i5D3,13D2,14D2;1D3
• InChIKey: SLSMEBQKCVMMAH-LSGDTKNDSA-N
• XLogP: 22.48
• TPSA: 15.52 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1269.97
LogP ≤ 5	22.48
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-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 159939402) is 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

What is the SMILES notation for 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The canonical SMILES for 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is C.C.C.C.Cc1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1.Cc1ccc(-c2ccccc2)cc1-c1cccc[n+]1C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])C(C)C)c(C([2H])([2H])C(C)C)c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1.

What is the InChIKey of 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The InChIKey is SLSMEBQKCVMMAH-LSGDTKNDSA-N. The full InChI is InChI=1S/C28H36N.2C20H20N.C19H18N.4CH4/c1-19(2)13-24-16-28(29(7)18-25(24)14-20(3)4)27-17-26(21(5)15-22(27)6)23-11-9-8-10-12-23;2*1-15-13-16(2)19(20-11-7-8-12-21(20)3)14-18(15)17-9-5-4-6-10-17;1-15-11-12-17(16-8-4-3-5-9-16)14-18(15)19-10-6-7-13-20(19)2;;;;/h8-12,15-20H,13-14H2,1-7H3;2*4-14H,1-3H3;3-14H,1-2H3;4*1H4/q4*+1;;;;/i5D3,13D2,14D2;1D3;;;;;;.

What are the key properties of 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1269.97 g/mol, XLogP of 22.48, 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-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 159939402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).