Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

WK3

Summary
Name:N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
Formula:C21 H29 N2 O
Formal charge:1
Formula weight:325.468 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
OpenEye OEToolkits2.0.7[2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1c(C)cccc1C)C[N+](Cc1ccccc1)(CC)CC
InChIInChI1.06InChI=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
InChIKeyInChI1.06ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2
SMILESCACTVS3.385CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C
SMILESOpenEye OEToolkits2.0.7CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon