4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile

C15H15N2+ — CID 177271047

IUPAC4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
SMILESCc1ccc(-c2ccc(C#N)cc2C)[n+](C)c1
InChIInChI=1S/C15H15N2/c1-11-4-7-15(17(3)10-11)14-6-5-13(9-16)8-12(14)2/h4-8,10H,1-3H3/q+1
InChIKeyDDUVDHPZXUVDGP-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.67
Rot. Bonds1

About 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile

4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile (PubChem CID 177271047) has the molecular formula C15H15N2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
PubChem CID177271047
Molecular FormulaC15H15N2+
Molecular Weight223.30 g/mol
Exact Mass223.12
IUPAC Name4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
SMILESCc1ccc(-c2ccc(C#N)cc2C)[n+](C)c1
InChIInChI=1S/C15H15N2/c1-11-4-7-15(17(3)10-11)14-6-5-13(9-16)8-12(14)2/h4-8,10H,1-3H3/q+1
InChIKeyDDUVDHPZXUVDGP-UHFFFAOYSA-N
XLogP2.67
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.67
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

2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile
CID 166043921
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile
CID 170530590
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
2-[3-(2,4-dimethylphenyl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
CID 140944352
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile?
The IUPAC name of 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile (CID 177271047) is 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile?
The canonical SMILES for 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile is Cc1ccc(-c2ccc(C#N)cc2C)[n+](C)c1.
What is the InChIKey of 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile?
The InChIKey is DDUVDHPZXUVDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2/c1-11-4-7-15(17(3)10-11)14-6-5-13(9-16)8-12(14)2/h4-8,10H,1-3H3/q+1.
What are the key properties of 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile?
4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile has a molecular weight of 223.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile is sourced from PubChem (CID 177271047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).