2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium

C15H18N+ — CID 157062899

IUPAC2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)c(C)c1
InChIInChI=1S/C15H18N/c1-11-9-12(2)15(13(3)10-11)14-7-5-6-8-16(14)4/h5-10H,1-4H3/q+1/i1D3
InChIKeyUALFBBNBFDCHJB-FIBGUPNXSA-N
MW215.33 g/mol
LogP3.10
Rot. Bonds2

About 2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium

2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium (PubChem CID 157062899) has the molecular formula C15H18N+ and a molecular weight of 215.33 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
PubChem CID157062899
Molecular FormulaC15H18N+
Molecular Weight215.33 g/mol
Exact Mass215.16
IUPAC Name2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)c(C)c1
InChIInChI=1S/C15H18N/c1-11-9-12(2)15(13(3)10-11)14-7-5-6-8-16(14)4/h5-10H,1-4H3/q+1/i1D3
InChIKeyUALFBBNBFDCHJB-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-[2,6-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
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
1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 169046519
1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,3-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;tris(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium);1-methyl-2-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 161214433
1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)
CID 159170568
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 158240011
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1,2-dimethyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,3-dimethylphenyl)-1,6-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,3-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)
CID 161103091
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
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 158988048

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium (CID 157062899) is 2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)c(C)c1.
What is the InChIKey of 2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
The InChIKey is UALFBBNBFDCHJB-FIBGUPNXSA-N. The full InChI is InChI=1S/C15H18N/c1-11-9-12(2)15(13(3)10-11)14-7-5-6-8-16(14)4/h5-10H,1-4H3/q+1/i1D3.
What are the key properties of 2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
2-[2,6-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-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 157062899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).