5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium

C16H20N+ — CID 164823798

IUPAC5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2C)[n+](C)cc1CC
InChIInChI=1S/C16H20N/c1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h6-11H,5H2,1-4H3/q+1/i3D3
InChIKeyFRXWBJGYIJOPAF-HPRDVNIFSA-N
MW229.36 g/mol
LogP3.36
Rot. Bonds3

About 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium

5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium (PubChem CID 164823798) has the molecular formula C16H20N+ and a molecular weight of 229.36 g/mol. Its IUPAC name is 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
PubChem CID164823798
Molecular FormulaC16H20N+
Molecular Weight229.36 g/mol
Exact Mass229.18
IUPAC Name5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2C)[n+](C)cc1CC
InChIInChI=1S/C16H20N/c1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h6-11H,5H2,1-4H3/q+1/i3D3
InChIKeyFRXWBJGYIJOPAF-HPRDVNIFSA-N
XLogP3.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.36
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

5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 157161414
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160557022
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium
CID 123730706
1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 164823768
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157088758
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 159515330
6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 164777913
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-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 161072099
5-(2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(2-methylphenyl)phenyl]pyridin-1-ium
CID 140920748

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium (CID 164823798) is 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(-c2ccccc2C)[n+](C)cc1CC.
What is the InChIKey of 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is FRXWBJGYIJOPAF-HPRDVNIFSA-N. The full InChI is InChI=1S/C16H20N/c1-5-14-11-17(4)16(10-13(14)3)15-9-7-6-8-12(15)2/h6-11H,5H2,1-4H3/q+1/i3D3.
What are the key properties of 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium?
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 229.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 164823798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).