C21 H29 N2 O
WK3
N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
Denatonium, Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammoniu...Show more
Formula
Standard InChI
InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1
Standard InChI Key
ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
SMILES
CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C
Source OpenEye
First observed in
Overall view, and highlighted
scaffolds and fragments ![help icon]()
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
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