4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile

C22H21N2+ — CID 166043921

IUPAC4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccc(C#N)cc3)c(C([2H])([2H])[2H])cc2C)[n+](C)c1
InChIInChI=1S/C22H21N2/c1-15-5-10-22(24(4)14-15)21-12-20(16(2)11-17(21)3)19-8-6-18(13-23)7-9-19/h5-12,14H,1-4H3/q+1/i1D3,2D3
InChIKeyFQIHPNXGKUKZRB-WFGJKAKNSA-N
MW319.46 g/mol
LogP4.64
Rot. Bonds4

About 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile

4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile (PubChem CID 166043921) has the molecular formula C22H21N2+ and a molecular weight of 319.46 g/mol. Its IUPAC name is 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile
PubChem CID166043921
Molecular FormulaC22H21N2+
Molecular Weight319.46 g/mol
Exact Mass319.21
IUPAC Name4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccc(C#N)cc3)c(C([2H])([2H])[2H])cc2C)[n+](C)c1
InChIInChI=1S/C22H21N2/c1-15-5-10-22(24(4)14-15)21-12-20(16(2)11-17(21)3)19-8-6-18(13-23)7-9-19/h5-12,14H,1-4H3/q+1/i1D3,2D3
InChIKeyFQIHPNXGKUKZRB-WFGJKAKNSA-N
XLogP4.64
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047
2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166503326
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 163527251
1,5-dimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium
CID 159214991
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
1,5-dimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium
CID 159567279
3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile
CID 172534999
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495
2-[2,4-dimethyl-5-(4-methylphenyl)phenyl]-1,4-dimethylpyridin-1-ium
CID 140920741
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile (CID 166043921) is 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile is [2H]C([2H])([2H])c1ccc(-c2cc(-c3ccc(C#N)cc3)c(C([2H])([2H])[2H])cc2C)[n+](C)c1.
What is the InChIKey of 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile?
The InChIKey is FQIHPNXGKUKZRB-WFGJKAKNSA-N. The full InChI is InChI=1S/C22H21N2/c1-15-5-10-22(24(4)14-15)21-12-20(16(2)11-17(21)3)19-8-6-18(13-23)7-9-19/h5-12,14H,1-4H3/q+1/i1D3,2D3.
What are the key properties of 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile?
4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile has a molecular weight of 319.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile is sourced from PubChem (CID 166043921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).