2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium

C15H18N+ — CID 158240011

IUPAC2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1C
InChIInChI=1S/C15H18N/c1-11-8-9-14(13(3)12(11)2)15-7-5-6-10-16(15)4/h5-10H,1-4H3/q+1/i1D3
InChIKeyOGYUGGWJDXEUOH-FIBGUPNXSA-N
MW215.33 g/mol
LogP3.10
Rot. Bonds2

About 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium

2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium (PubChem CID 158240011) has the molecular formula C15H18N+ and a molecular weight of 215.33 g/mol. Its IUPAC name is 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
PubChem CID158240011
Molecular FormulaC15H18N+
Molecular Weight215.33 g/mol
Exact Mass215.16
IUPAC Name2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1C
InChIInChI=1S/C15H18N/c1-11-8-9-14(13(3)12(11)2)15-7-5-6-10-16(15)4/h5-10H,1-4H3/q+1/i1D3
InChIKeyOGYUGGWJDXEUOH-FIBGUPNXSA-N
XLogP3.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.33
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

2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium;bis(1-methyl-2-(2,3,5-trimethylphenyl)pyridin-1-ium);1-methyl-2-(2,4,5-trimethylphenyl)pyridin-1-ium
CID 158992142
2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161493951
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium;1,2,3,4-tetramethyl-6-(2-methylphenyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 158922919
1-methyl-2-(1-methyltriphenylen-2-yl)pyridin-1-ium
CID 159416367
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;tetrakis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium);1-methyl-2-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 159925917
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 158988048
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;tetrakis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium);1-methyl-2-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 162171133
1-methyl-2-(7-methyl-1-benzofuran-6-yl)pyridin-1-ium
CID 148870416
8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline
CID 140917887
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium (CID 158240011) is 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1C.
What is the InChIKey of 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
The InChIKey is OGYUGGWJDXEUOH-FIBGUPNXSA-N. The full InChI is InChI=1S/C15H18N/c1-11-8-9-14(13(3)12(11)2)15-7-5-6-10-16(15)4/h5-10H,1-4H3/q+1/i1D3.
What are the key properties of 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium has a molecular weight of 215.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 158240011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).