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

C21H19N5 — CID 10914804

IUPAC2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1
InChIInChI=1S/C21H19N5/c1-2-9-19-14-18(16-10-5-3-6-11-16)15-20(17-12-7-4-8-13-17)26(19)21-22-24-25-23-21/h3-8,10-15H,2,9H2,1H3
InChIKeyHJXIAVWIRQBDRV-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.39
Rot. Bonds5

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

2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (PubChem CID 10914804) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
PubChem CID10914804
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1
InChIInChI=1S/C21H19N5/c1-2-9-19-14-18(16-10-5-3-6-11-16)15-20(17-12-7-4-8-13-17)26(19)21-22-24-25-23-21/h3-8,10-15H,2,9H2,1H3
InChIKeyHJXIAVWIRQBDRV-UHFFFAOYSA-N
XLogP3.39
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The IUPAC name of 2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (CID 10914804) is 2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.
What is the SMILES notation for 2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The canonical SMILES for 2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1.
What is the InChIKey of 2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The InChIKey is HJXIAVWIRQBDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c1-2-9-19-14-18(16-10-5-3-6-11-16)15-20(17-12-7-4-8-13-17)26(19)21-22-24-25-23-21/h3-8,10-15H,2,9H2,1H3.
What are the key properties of 2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium has a molecular weight of 341.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-propyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is sourced from PubChem (CID 10914804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).