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

C20H17N5 — CID 11023895

IUPAC2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1
InChIInChI=1S/C20H17N5/c1-2-18-13-17(15-9-5-3-6-10-15)14-19(16-11-7-4-8-12-16)25(18)20-21-23-24-22-20/h3-14H,2H2,1H3
InChIKeyUEROWUJFYFKWKO-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.00
Rot. Bonds4

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

2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (PubChem CID 11023895) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
PubChem CID11023895
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1
InChIInChI=1S/C20H17N5/c1-2-18-13-17(15-9-5-3-6-10-15)14-19(16-11-7-4-8-12-16)25(18)20-21-23-24-22-20/h3-14H,2H2,1H3
InChIKeyUEROWUJFYFKWKO-UHFFFAOYSA-N
XLogP3.00
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.00
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-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The IUPAC name of 2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (CID 11023895) is 2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.
What is the SMILES notation for 2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The canonical SMILES for 2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1.
What is the InChIKey of 2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The InChIKey is UEROWUJFYFKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c1-2-18-13-17(15-9-5-3-6-10-15)14-19(16-11-7-4-8-12-16)25(18)20-21-23-24-22-20/h3-14H,2H2,1H3.
What are the key properties of 2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium has a molecular weight of 327.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is sourced from PubChem (CID 11023895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).