1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium

C19H20N2+2 — CID 71338558

IUPAC1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCC[n+]1ccc(-c2cc[n+](-c3ccccc3)cc2)cc1
InChIInChI=1S/C19H20N2/c1-2-12-20-13-8-17(9-14-20)18-10-15-21(16-11-18)19-6-4-3-5-7-19/h3-11,13-16H,2,12H2,1H3/q+2
InChIKeyHVOXDACPGMWKSN-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.33
Rot. Bonds4

About 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium

1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 71338558) has the molecular formula C19H20N2+2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID71338558
Molecular FormulaC19H20N2+2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCC[n+]1ccc(-c2cc[n+](-c3ccccc3)cc2)cc1
InChIInChI=1S/C19H20N2/c1-2-12-20-13-8-17(9-14-20)18-10-15-21(16-11-18)19-6-4-3-5-7-19/h3-11,13-16H,2,12H2,1H3/q+2
InChIKeyHVOXDACPGMWKSN-UHFFFAOYSA-N
XLogP3.33
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)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 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium (CID 71338558) is 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium is CCC[n+]1ccc(-c2cc[n+](-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is HVOXDACPGMWKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2/c1-2-12-20-13-8-17(9-14-20)18-10-15-21(16-11-18)19-6-4-3-5-7-19/h3-11,13-16H,2,12H2,1H3/q+2.
What are the key properties of 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium?
1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 276.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 71338558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).