2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium

C16H17N5 — CID 10858852

IUPAC2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1-c1nnn[n-]1
InChIInChI=1S/C16H17N5/c1-3-14-10-13(12-8-6-5-7-9-12)11-15(4-2)21(14)16-17-19-20-18-16/h5-11H,3-4H2,1-2H3
InChIKeyCETJHKIAWVXSNA-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.90
Rot. Bonds4

About 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium

2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (PubChem CID 10858852) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
PubChem CID10858852
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1-c1nnn[n-]1
InChIInChI=1S/C16H17N5/c1-3-14-10-13(12-8-6-5-7-9-12)11-15(4-2)21(14)16-17-19-20-18-16/h5-11H,3-4H2,1-2H3
InChIKeyCETJHKIAWVXSNA-UHFFFAOYSA-N
XLogP1.90
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-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 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The IUPAC name of 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (CID 10858852) is 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.
What is the SMILES notation for 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The canonical SMILES for 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1nnn[n-]1.
What is the InChIKey of 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The InChIKey is CETJHKIAWVXSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-3-14-10-13(12-8-6-5-7-9-12)11-15(4-2)21(14)16-17-19-20-18-16/h5-11H,3-4H2,1-2H3.
What are the key properties of 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium has a molecular weight of 279.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is sourced from PubChem (CID 10858852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).