4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium

C18H17N2+ — CID 910896

IUPAC4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium
SMILESc1ccc(Cc2cc[n+](Cc3ccccn3)cc2)cc1
InChIInChI=1S/C18H17N2/c1-2-6-16(7-3-1)14-17-9-12-20(13-10-17)15-18-8-4-5-11-19-18/h1-13H,14-15H2/q+1
InChIKeyCQYZGENOVOXADL-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.01
Rot. Bonds4

About 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium

4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium (PubChem CID 910896) has the molecular formula C18H17N2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium
PubChem CID910896
Molecular FormulaC18H17N2+
Molecular Weight261.35 g/mol
Exact Mass261.14
IUPAC Name4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium
SMILESc1ccc(Cc2cc[n+](Cc3ccccn3)cc2)cc1
InChIInChI=1S/C18H17N2/c1-2-6-16(7-3-1)14-17-9-12-20(13-10-17)15-18-8-4-5-11-19-18/h1-13H,14-15H2/q+1
InChIKeyCQYZGENOVOXADL-UHFFFAOYSA-N
XLogP3.01
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium?
The IUPAC name of 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium (CID 910896) is 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium.
What is the SMILES notation for 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium?
The canonical SMILES for 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium is c1ccc(Cc2cc[n+](Cc3ccccn3)cc2)cc1.
What is the InChIKey of 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium?
The InChIKey is CQYZGENOVOXADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2/c1-2-6-16(7-3-1)14-17-9-12-20(13-10-17)15-18-8-4-5-11-19-18/h1-13H,14-15H2/q+1.
What are the key properties of 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium?
4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium has a molecular weight of 261.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium is sourced from PubChem (CID 910896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).