5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C72H88N4+4 — CID 159633910

IUPAC5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILESCc1cc(-c2ccccc2C)[n+](C)cc1-c1ccccc1.[2H]C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(CC)CC)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])C)c[n+]2C)c(C)c1
InChIInChI=1S/C20H20N.C20H28N.2C16H20N/c1-15-9-7-8-12-18(15)20-13-16(2)19(14-21(20)3)17-10-5-4-6-11-17;1-7-20(5,8-2)17-10-12-19(21(6)14-17)18-11-9-15(3)13-16(18)4;1-5-14-7-9-16(17(4)11-14)15-8-6-12(2)10-13(15)3;1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h4-14H,1-3H3;9-14H,7-8H2,1-6H3;2*6-11H,5H2,1-4H3/q4*+1/i;3D3;2D3,5D2;5D2
InChIKeyQAOWWWJLUMCUFJ-JLKAEWNQSA-N
MW1019.59 g/mol
LogP16.05
Rot. Bonds12

About 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 159633910) has the molecular formula C72H88N4+4 and a molecular weight of 1019.59 g/mol. Its IUPAC name is 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID159633910
Molecular FormulaC72H88N4+4
Molecular Weight1019.59 g/mol
Exact Mass1018.76
IUPAC Name5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILESCc1cc(-c2ccccc2C)[n+](C)cc1-c1ccccc1.[2H]C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(CC)CC)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])C)c[n+]2C)c(C)c1
InChIInChI=1S/C20H20N.C20H28N.2C16H20N/c1-15-9-7-8-12-18(15)20-13-16(2)19(14-21(20)3)17-10-5-4-6-11-17;1-7-20(5,8-2)17-10-12-19(21(6)14-17)18-11-9-15(3)13-16(18)4;1-5-14-7-9-16(17(4)11-14)15-8-6-12(2)10-13(15)3;1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h4-14H,1-3H3;9-14H,7-8H2,1-6H3;2*6-11H,5H2,1-4H3/q4*+1/i;3D3;2D3,5D2;5D2
InChIKeyQAOWWWJLUMCUFJ-JLKAEWNQSA-N
XLogP16.05
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.59
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium with MolForge

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Related Compounds

4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158342319
1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108
5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161270198
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 157161414
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
bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium
CID 158747889
5-(1,1-dideuterioethyl)-2-(2,4-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1,4-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-5-ethyl-1-methylpyridin-1-ium;5,5,8,8-tetradeuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium
CID 163983013
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159752196
1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium
CID 167358015
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;bis(1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium);2-(2,4-dimethylphenyl)-1,5-dimethyl-4-phenylpyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 160966715
5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159456730

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 159633910) is 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is Cc1cc(-c2ccccc2C)[n+](C)cc1-c1ccccc1.[2H]C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(CC)CC)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])C)c[n+]2C)c(C)c1.
What is the InChIKey of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is QAOWWWJLUMCUFJ-JLKAEWNQSA-N. The full InChI is InChI=1S/C20H20N.C20H28N.2C16H20N/c1-15-9-7-8-12-18(15)20-13-16(2)19(14-21(20)3)17-10-5-4-6-11-17;1-7-20(5,8-2)17-10-12-19(21(6)14-17)18-11-9-15(3)13-16(18)4;1-5-14-7-9-16(17(4)11-14)15-8-6-12(2)10-13(15)3;1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h4-14H,1-3H3;9-14H,7-8H2,1-6H3;2*6-11H,5H2,1-4H3/q4*+1/i;3D3;2D3,5D2;5D2.
What are the key properties of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1019.59 g/mol, XLogP of 16.05, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 159633910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).