2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole

C25H19N2O+ — CID 2326831

IUPAC2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole
SMILESc1ccc(C[n+]2ccc(-c3ncc(-c4ccc5ccccc5c4)o3)cc2)cc1
InChIInChI=1S/C25H19N2O/c1-2-6-19(7-3-1)18-27-14-12-21(13-15-27)25-26-17-24(28-25)23-11-10-20-8-4-5-9-22(20)16-23/h1-17H,18H2/q+1
InChIKeyGQCANLAGNQGLDV-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.50
Rot. Bonds4

About 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole

2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole (PubChem CID 2326831) has the molecular formula C25H19N2O+ and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole
PubChem CID2326831
Molecular FormulaC25H19N2O+
Molecular Weight363.44 g/mol
Exact Mass363.15
IUPAC Name2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole
SMILESc1ccc(C[n+]2ccc(-c3ncc(-c4ccc5ccccc5c4)o3)cc2)cc1
InChIInChI=1S/C25H19N2O/c1-2-6-19(7-3-1)18-27-14-12-21(13-15-27)25-26-17-24(28-25)23-11-10-20-8-4-5-9-22(20)16-23/h1-17H,18H2/q+1
InChIKeyGQCANLAGNQGLDV-UHFFFAOYSA-N
XLogP5.50
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole 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 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole?
The IUPAC name of 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole (CID 2326831) is 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole.
What is the SMILES notation for 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole?
The canonical SMILES for 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole is c1ccc(C[n+]2ccc(-c3ncc(-c4ccc5ccccc5c4)o3)cc2)cc1.
What is the InChIKey of 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole?
The InChIKey is GQCANLAGNQGLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2O/c1-2-6-19(7-3-1)18-27-14-12-21(13-15-27)25-26-17-24(28-25)23-11-10-20-8-4-5-9-22(20)16-23/h1-17H,18H2/q+1.
What are the key properties of 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole?
2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole has a molecular weight of 363.44 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyridin-1-ium-4-yl)-5-naphthalen-2-yl-1,3-oxazole is sourced from PubChem (CID 2326831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).