1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium

C17H22N+ — CID 169046519

IUPAC1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)c(C([2H])([2H])[2H])c1
InChIInChI=1S/C17H22N/c1-11-7-13(3)17(14(4)8-11)16-9-12(2)15(5)10-18(16)6/h7-10H,1-6H3/q+1/i1D3,2D3,3D3,5D3
InChIKeyRSKFMKNYVLIFPM-YRBNFMKKSA-N
MW252.44 g/mol
LogP3.72
Rot. Bonds5

About 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium

1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 169046519) has the molecular formula C17H22N+ and a molecular weight of 252.44 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
PubChem CID169046519
Molecular FormulaC17H22N+
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)c(C([2H])([2H])[2H])c1
InChIInChI=1S/C17H22N/c1-11-7-13(3)17(14(4)8-11)16-9-12(2)15(5)10-18(16)6/h7-10H,1-6H3/q+1/i1D3,2D3,3D3,5D3
InChIKeyRSKFMKNYVLIFPM-YRBNFMKKSA-N
XLogP3.72
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.44
LogP ≤ 53.72
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-[3-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,4-dimethyl-6-(trideuteriomethyl)phenyl]-1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium
CID 159140338
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,4,5-trimethylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 162171210
1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 168730919
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 158754287
[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 167365239
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
1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 155773454
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
1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 160748042
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 172534880
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium (CID 169046519) is 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)c(C([2H])([2H])[2H])c1.
What is the InChIKey of 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The InChIKey is RSKFMKNYVLIFPM-YRBNFMKKSA-N. The full InChI is InChI=1S/C17H22N/c1-11-7-13(3)17(14(4)8-11)16-9-12(2)15(5)10-18(16)6/h7-10H,1-6H3/q+1/i1D3,2D3,3D3,5D3.
What are the key properties of 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 252.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 169046519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).