1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium

C17H22N+ — CID 157406942

IUPAC1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])Cc1ccc(-c2c(C)cc(C([2H])([2H])[2H])c[n+]2C)c(C)c1
InChIInChI=1S/C17H22N/c1-6-15-7-8-16(13(3)10-15)17-14(4)9-12(2)11-18(17)5/h7-11H,6H2,1-5H3/q+1/i1D3,2D3
InChIKeyDWPPCTREQDFPJL-WFGJKAKNSA-N
MW246.41 g/mol
LogP3.67
Rot. Bonds4

About 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium

1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 157406942) has the molecular formula C17H22N+ and a molecular weight of 246.41 g/mol. Its IUPAC name is 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID157406942
Molecular FormulaC17H22N+
Molecular Weight246.41 g/mol
Exact Mass246.21
IUPAC Name1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])Cc1ccc(-c2c(C)cc(C([2H])([2H])[2H])c[n+]2C)c(C)c1
InChIInChI=1S/C17H22N/c1-6-15-7-8-16(13(3)10-15)17-14(4)9-12(2)11-18(17)5/h7-11H,6H2,1-5H3/q+1/i1D3,2D3
InChIKeyDWPPCTREQDFPJL-WFGJKAKNSA-N
XLogP3.67
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-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-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 159985733
2-(2,4-dimethylphenyl)-1,3,5-trimethylpyridin-1-ium
CID 18737956
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
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
[5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylgermane
CID 166010912
7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 170405523
5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157086075
2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159667026
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158656177
2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158988047
2-(4-cyclohexyl-2-methylphenyl)-1,3,5-trimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-1,3,4-trimethylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium;1,3,4-trimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1,3,4-trimethyl-2-(2-methyl-4-propan-2-ylphenyl)pyridin-1-ium
CID 159138484

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (CID 157406942) is 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])Cc1ccc(-c2c(C)cc(C([2H])([2H])[2H])c[n+]2C)c(C)c1.
What is the InChIKey of 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is DWPPCTREQDFPJL-WFGJKAKNSA-N. The full InChI is InChI=1S/C17H22N/c1-6-15-7-8-16(13(3)10-15)17-14(4)9-12(2)11-18(17)5/h7-11H,6H2,1-5H3/q+1/i1D3,2D3.
What are the key properties of 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 246.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 157406942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).