4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile

C20H17N2+ — CID 8860240

IUPAC4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C[n+]2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C20H17N2/c21-15-19-6-8-20(9-7-19)16-22-12-10-18(11-13-22)14-17-4-2-1-3-5-17/h1-13H,14,16H2/q+1
InChIKeyIYNOOOWTZCWEMY-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.48
Rot. Bonds4

About 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile

4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile (PubChem CID 8860240) has the molecular formula C20H17N2+ and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile
PubChem CID8860240
Molecular FormulaC20H17N2+
Molecular Weight285.37 g/mol
Exact Mass285.14
IUPAC Name4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C[n+]2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C20H17N2/c21-15-19-6-8-20(9-7-19)16-22-12-10-18(11-13-22)14-17-4-2-1-3-5-17/h1-13H,14,16H2/q+1
InChIKeyIYNOOOWTZCWEMY-UHFFFAOYSA-N
XLogP3.48
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8858902
4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
CID 8829190
1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide
CID 10531232
4-(4-benzylphenoxy)benzonitrile
CID 134587761
[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 166045634
4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
CID 140870591
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
4-(8-phenyloctyl)benzonitrile
CID 21257462
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile (CID 8860240) is 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile is N#Cc1ccc(C[n+]2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile?
The InChIKey is IYNOOOWTZCWEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2/c21-15-19-6-8-20(9-7-19)16-22-12-10-18(11-13-22)14-17-4-2-1-3-5-17/h1-13H,14,16H2/q+1.
What are the key properties of 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile?
4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile is sourced from PubChem (CID 8860240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).