4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C105H154N4+4 — CID 159227403

About 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 159227403) has the molecular formula C105H154N4+4 and a molecular weight of 1496.56 g/mol. Its IUPAC name is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• PubChem CID: 159227403
• Molecular Formula: C105H154N4+4
• Molecular Weight: 1496.56 g/mol
• Exact Mass: 1495.37
• IUPAC Name: 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])(c1cc(-c2ccccc2C)[n+](C)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)c(C)c1)C(C)(C)C
• InChI: InChI=1S/C30H40N.C28H44N.C24H36N.C23H34N/c1-21-15-22(2)27(17-26(21)23-13-11-10-12-14-23)28-16-24(18-29(3,4)5)25(20-31(28)9)19-30(6,7)8;1-20-14-21(16-26(2,3)4)12-13-24(20)25-15-22(17-27(5,6)7)23(19-29(25)11)18-28(8,9)10;1-17-10-11-21(18(2)12-17)22-13-19(14-23(3,4)5)20(16-25(22)9)15-24(6,7)8;1-17-11-9-10-12-20(17)21-13-18(14-22(2,3)4)19(16-24(21)8)15-23(5,6)7/h10-17,20H,18-19H2,1-9H3;12-15,19H,16-18H2,1-11H3;10-13,16H,14-15H2,1-9H3;9-13,16H,14-15H2,1-8H3/q4*+1/i1D3,18D2,19D2;16D2,17D2,18D2;1D3,14D2,15D2;14D2,15D2
• InChIKey: DVSNPORBNPCYQR-RETFVWIKSA-N
• XLogP: 26.53
• TPSA: 15.52 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1496.56
LogP ≤ 5	26.53
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-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 159227403) is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

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

The canonical SMILES for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])(c1cc(-c2ccccc2C)[n+](C)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)c(C)c1)C(C)(C)C.

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

The InChIKey is DVSNPORBNPCYQR-RETFVWIKSA-N. The full InChI is InChI=1S/C30H40N.C28H44N.C24H36N.C23H34N/c1-21-15-22(2)27(17-26(21)23-13-11-10-12-14-23)28-16-24(18-29(3,4)5)25(20-31(28)9)19-30(6,7)8;1-20-14-21(16-26(2,3)4)12-13-24(20)25-15-22(17-27(5,6)7)23(19-29(25)11)18-28(8,9)10;1-17-10-11-21(18(2)12-17)22-13-19(14-23(3,4)5)20(16-25(22)9)15-24(6,7)8;1-17-11-9-10-12-20(17)21-13-18(14-22(2,3)4)19(16-24(21)8)15-23(5,6)7/h10-17,20H,18-19H2,1-9H3;12-15,19H,16-18H2,1-11H3;10-13,16H,14-15H2,1-9H3;9-13,16H,14-15H2,1-8H3/q4*+1/i1D3,18D2,19D2;16D2,17D2,18D2;1D3,14D2,15D2;14D2,15D2.

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

4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1496.56 g/mol, XLogP of 26.53, 16 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-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 159227403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).