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

C18H21N5 — CID 11109590

IUPAC4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1nnn[n-]1
InChIInChI=1S/C18H21N5/c1-12(2)16-10-15(14-8-6-5-7-9-14)11-17(13(3)4)23(16)18-19-21-22-20-18/h5-13H,1-4H3
InChIKeyUZNRFTWCFQFYEL-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.02
Rot. Bonds4

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

4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (PubChem CID 11109590) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
PubChem CID11109590
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1nnn[n-]1
InChIInChI=1S/C18H21N5/c1-12(2)16-10-15(14-8-6-5-7-9-14)11-17(13(3)4)23(16)18-19-21-22-20-18/h5-13H,1-4H3
InChIKeyUZNRFTWCFQFYEL-UHFFFAOYSA-N
XLogP3.02
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-phenyl-2,6-di(propan-2-yl)-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 4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The IUPAC name of 4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (CID 11109590) is 4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.
What is the SMILES notation for 4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The canonical SMILES for 4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1nnn[n-]1.
What is the InChIKey of 4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The InChIKey is UZNRFTWCFQFYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-12(2)16-10-15(14-8-6-5-7-9-14)11-17(13(3)4)23(16)18-19-21-22-20-18/h5-13H,1-4H3.
What are the key properties of 4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium has a molecular weight of 307.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,6-di(propan-2-yl)-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is sourced from PubChem (CID 11109590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).