Alilusem potassium (CHEM020027)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:42:47 UTC
Update Date2016-11-09 01:16:07 UTC
Accession NumberCHEM020027
Identification
Common NameAlilusem potassium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Potassium [(4E)-7-chloro-1-(2-methylbenzoyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]amino sulfuric acidGenerator
Potassium [(4E)-7-chloro-1-(2-methylbenzoyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]amino sulphateGenerator
Potassium [(4E)-7-chloro-1-(2-methylbenzoyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]amino sulphuric acidGenerator
7-chloro-2,3-dihydro-1-(2-Methylbenzoyl)-4(1H)-quinolinone 4-oxime-O-sulfonic acidMeSH
AlilusemMeSH
Alilusem potassiumMeSH
Chemical FormulaC17H14ClKN2O5S
Average Molecular Mass432.920 g/mol
Monoisotopic Mass431.995 g/mol
CAS Registry Number114417-20-8
IUPAC Namepotassium [(4E)-7-chloro-1-(2-methylbenzoyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]amino sulfate
Traditional Namepotassium [(4E)-7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino sulfate
SMILES[K+].CC1=CC=CC=C1C(=O)N1CC\C(=N/OS([O-])(=O)=O)C2=C1C=C(Cl)C=C2
InChI IdentifierInChI=1S/C17H15ClN2O5S.K/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20;/h2-7,10H,8-9H2,1H3,(H,22,23,24);/q;+1/p-1/b19-15+;
InChI KeyNQFKOWCYLQFLSM-QTCZRQAZSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassHydroquinolines
Direct ParentHydroquinolines
Alternative Parents
Substituents
  • Tetrahydroquinoline
  • Benzamide
  • Benzoic acid or derivatives
  • O-toluamide
  • Toluamide
  • Benzoyl
  • Toluene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Organic alkali metal salt
  • Azacycle
  • Carboxylic acid derivative
  • Organic metal halide
  • Organic potassium salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.005 g/LALOGPS
logP2.72ALOGPS
logP1.81ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-4.3ChemAxon
pKa (Strongest Basic)0.46ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area99.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.79 m³·mol⁻¹ChemAxon
Polarizability38 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4233900000-328e478988b6f0219a4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015m-6945000000-a1908d575a70f6b62022Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mp-9600000000-89cda8503756fd3d808eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1003900000-a809b4e32f74a903703bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-3094400000-bd9ec6d3a53bc8244f92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054n-9481000000-74eaac67f3407597190bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5492648
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available