5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium

C16H20N+ — CID 157161414

IUPAC5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1C
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/i5D2
InChIKeyFRXWBJGYIJOPAF-BFWBPSQCSA-N
MW228.36 g/mol
LogP3.36
Rot. Bonds2

About 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium

5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 157161414) has the molecular formula C16H20N+ and a molecular weight of 228.36 g/mol. Its IUPAC name is 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID157161414
Molecular FormulaC16H20N+
Molecular Weight228.36 g/mol
Exact Mass228.17
IUPAC Name5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1C
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/i5D2
InChIKeyFRXWBJGYIJOPAF-BFWBPSQCSA-N
XLogP3.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
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-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798
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-(2-methylpropyl)pyridin-1-ium
CID 123730706
5-(2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(2-methylphenyl)phenyl]pyridin-1-ium
CID 140920748
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
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159633910
4-cyclopentyl-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;bis(4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium)
CID 158574149
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-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157088758
6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
trimethyl-[1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium-4-yl]silane
CID 157442242
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium (CID 157161414) is 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C([2H])(C)c1c[n+](C)c(-c2ccccc2C)cc1C.
What is the InChIKey of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is FRXWBJGYIJOPAF-BFWBPSQCSA-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/i5D2.
What are the key properties of 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 228.36 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 157161414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).