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

C16H20N+ — CID 158964747

IUPAC1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)[n+](C)c(-c2ccccc2C)c1C([2H])([2H])[2H]
InChIInChI=1S/C16H20N/c1-11-8-6-7-9-15(11)16-14(4)12(2)10-13(3)17(16)5/h6-10H,1-5H3/q+1/i2D3,4D3
InChIKeyVVYLFZGSRVPAKL-MXTRJSPVSA-N
MW232.38 g/mol
LogP3.41
Rot. Bonds3

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

1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 158964747) has the molecular formula C16H20N+ and a molecular weight of 232.38 g/mol. Its IUPAC name is 1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
PubChem CID158964747
Molecular FormulaC16H20N+
Molecular Weight232.38 g/mol
Exact Mass232.20
IUPAC Name1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)[n+](C)c(-c2ccccc2C)c1C([2H])([2H])[2H]
InChIInChI=1S/C16H20N/c1-11-8-6-7-9-15(11)16-14(4)12(2)10-13(3)17(16)5/h6-10H,1-5H3/q+1/i2D3,4D3
InChIKeyVVYLFZGSRVPAKL-MXTRJSPVSA-N
XLogP3.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.38
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

1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 158830000
5,6-dimethyl-7-(2-methylphenyl)thieno[2,3-c]pyridin-6-ium
CID 169055461
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
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
1,3,5-trimethyl-2-(2-methylphenyl)-6-(2,4,5-trimethylphenyl)pyridin-1-ium
CID 140944401
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
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
2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium
CID 157197057
5-methyl-6-(2-methylphenyl)phenanthridin-5-ium
CID 169322524
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
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
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium (CID 158964747) is 1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)[n+](C)c(-c2ccccc2C)c1C([2H])([2H])[2H].
What is the InChIKey of 1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium?
The InChIKey is VVYLFZGSRVPAKL-MXTRJSPVSA-N. The full InChI is InChI=1S/C16H20N/c1-11-8-6-7-9-15(11)16-14(4)12(2)10-13(3)17(16)5/h6-10H,1-5H3/q+1/i2D3,4D3.
What are the key properties of 1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium?
1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 232.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158964747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).