1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium

C15H18N+ — CID 140677194

IUPAC1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c[n+]2C)c(C)c1
InChIInChI=1S/C15H18N/c1-11-5-7-14(13(3)9-11)15-8-6-12(2)10-16(15)4/h5-10H,1-4H3/q+1/i1D3,2D3
InChIKeyYBLFMJSGBWIZGO-WFGJKAKNSA-N
MW218.35 g/mol
LogP3.10
Rot. Bonds3

About 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140677194) has the molecular formula C15H18N+ and a molecular weight of 218.35 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID140677194
Molecular FormulaC15H18N+
Molecular Weight218.35 g/mol
Exact Mass218.18
IUPAC Name1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c[n+]2C)c(C)c1
InChIInChI=1S/C15H18N/c1-11-5-7-14(13(3)9-11)15-8-6-12(2)10-16(15)4/h5-10H,1-4H3/q+1/i1D3,2D3
InChIKeyYBLFMJSGBWIZGO-WFGJKAKNSA-N
XLogP3.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155773460
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium
CID 159222776
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
trimethyl-[1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-4-yl]germane
CID 166010836
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
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
2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162184943
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
1,2-dimethyl-6-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160656819

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (CID 140677194) is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c[n+]2C)c(C)c1.
What is the InChIKey of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is YBLFMJSGBWIZGO-WFGJKAKNSA-N. The full InChI is InChI=1S/C15H18N/c1-11-5-7-14(13(3)9-11)15-8-6-12(2)10-16(15)4/h5-10H,1-4H3/q+1/i1D3,2D3.
What are the key properties of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 218.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140677194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).