2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium

C16H20N+ — CID 157197057

IUPAC2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)cc(-c2cccc(C)c2C)[n+]1C
InChIInChI=1S/C16H20N/c1-11-9-13(3)17(5)16(10-11)15-8-6-7-12(2)14(15)4/h6-10H,1-5H3/q+1/i3D3
InChIKeyJYUAIQMMEHPLGH-HPRDVNIFSA-N
MW229.36 g/mol
LogP3.41
Rot. Bonds2

About 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium

2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium (PubChem CID 157197057) has the molecular formula C16H20N+ and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium
PubChem CID157197057
Molecular FormulaC16H20N+
Molecular Weight229.36 g/mol
Exact Mass229.18
IUPAC Name2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)cc(-c2cccc(C)c2C)[n+]1C
InChIInChI=1S/C16H20N/c1-11-9-13(3)17(5)16(10-11)15-8-6-7-12(2)14(15)4/h6-10H,1-5H3/q+1/i3D3
InChIKeyJYUAIQMMEHPLGH-HPRDVNIFSA-N
XLogP3.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.41
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-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,3,4,6-tetramethylpyridin-1-ium;2-(2,3-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium);2-(2,6-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium
CID 157204968
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium
CID 158020080
1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium
CID 159222776
2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)
CID 163471923
6-(2,3-dimethylphenyl)-1-methyl-2,3-bis(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium);6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,3,4,6-tetramethyl-2-(2-methylphenyl)pyridin-1-ium);1,2,4-trimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158893787
1,4-dimethyl-2-(2-methylphenyl)-6-(2,4,5-trimethylphenyl)pyridin-1-ium
CID 140944316
1,2-dimethyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium);2-(2,6-dimethylphenyl)-1,6-dimethylpyridin-1-ium
CID 158650265
1,2-dimethyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,3-dimethylphenyl)-1,6-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium)
CID 158794578
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium;2-(2,3-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium
CID 159163850
5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium
CID 157196501
1,3-dimethyl-2-[2-methyl-3-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)pyridin-1-ium;2-(2,5-dimethylphenyl)-1,3-dimethyl-6-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium
CID 159751112

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium (CID 157197057) is 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)cc(-c2cccc(C)c2C)[n+]1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is JYUAIQMMEHPLGH-HPRDVNIFSA-N. The full InChI is InChI=1S/C16H20N/c1-11-9-13(3)17(5)16(10-11)15-8-6-7-12(2)14(15)4/h6-10H,1-5H3/q+1/i3D3.
What are the key properties of 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium?
2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 229.36 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 157197057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).