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

C21H19N5 — CID 10903963

IUPAC2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1
InChIInChI=1S/C21H19N5/c1-15(2)19-13-18(16-9-5-3-6-10-16)14-20(17-11-7-4-8-12-17)26(19)21-22-24-25-23-21/h3-15H,1-2H3
InChIKeyGDULBPHFDRBNLM-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.56
Rot. Bonds4

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

2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (PubChem CID 10903963) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
PubChem CID10903963
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1
InChIInChI=1S/C21H19N5/c1-15(2)19-13-18(16-9-5-3-6-10-16)14-20(17-11-7-4-8-12-17)26(19)21-22-24-25-23-21/h3-15H,1-2H3
InChIKeyGDULBPHFDRBNLM-UHFFFAOYSA-N
XLogP3.56
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.56
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-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The IUPAC name of 2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (CID 10903963) is 2,4-diphenyl-6-propan-2-yl-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-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The canonical SMILES for 2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1.
What is the InChIKey of 2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The InChIKey is GDULBPHFDRBNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c1-15(2)19-13-18(16-9-5-3-6-10-16)14-20(17-11-7-4-8-12-17)26(19)21-22-24-25-23-21/h3-15H,1-2H3.
What are the key properties of 2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
2,4-diphenyl-6-propan-2-yl-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 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-propan-2-yl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is sourced from PubChem (CID 10903963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).