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

C20H25N5 — CID 11782622

IUPAC2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1nnn[n-]1
InChIInChI=1S/C20H25N5/c1-3-5-12-18-14-17(16-10-8-7-9-11-16)15-19(13-6-4-2)25(18)20-21-23-24-22-20/h7-11,14-15H,3-6,12-13H2,1-2H3
InChIKeyMKLYMWWJSQJSLQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.46
Rot. Bonds8

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

2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (PubChem CID 11782622) has the molecular formula C20H25N5 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
PubChem CID11782622
Molecular FormulaC20H25N5
Molecular Weight335.45 g/mol
Exact Mass335.21
IUPAC Name2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1nnn[n-]1
InChIInChI=1S/C20H25N5/c1-3-5-12-18-14-17(16-10-8-7-9-11-16)15-19(13-6-4-2)25(18)20-21-23-24-22-20/h7-11,14-15H,3-6,12-13H2,1-2H3
InChIKeyMKLYMWWJSQJSLQ-UHFFFAOYSA-N
XLogP3.46
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.46
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 2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The IUPAC name of 2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (CID 11782622) is 2,6-dibutyl-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-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The canonical SMILES for 2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is CCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1nnn[n-]1.
What is the InChIKey of 2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The InChIKey is MKLYMWWJSQJSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5/c1-3-5-12-18-14-17(16-10-8-7-9-11-16)15-19(13-6-4-2)25(18)20-21-23-24-22-20/h7-11,14-15H,3-6,12-13H2,1-2H3.
What are the key properties of 2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium has a molecular weight of 335.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is sourced from PubChem (CID 11782622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).