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

DEQ

Summary
Name:DEQUALINIUM
Synonyms:DEQUADIN
Formula:C30 H40 N4
Formal charge:2
Formula weight:456.665 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium)
OpenEye OEToolkits1.5.01-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04c12ccccc1c(cc([n+]2CCCCCCCCCC[n+]4c3ccccc3c(N)cc4C)C)N
SMILES_CANONICALCACTVS3.341Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
SMILESCACTVS3.341Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4)N)C)N
SMILESOpenEye OEToolkits1.5.0Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4)N)C)N
InChIInChI1.03InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
InChIKeyInChI1.03PCSWXVJAIHCTMO-UHFFFAOYSA-P

222036

PDB entries from 2024-07-03

PDB statisticsPDBj update infoContact PDBjnumon