3,5-dichloro-2-(5-cyano-2,6-bis(3-hydroxypropylamino)-4-methylpyridin-3-ylazo)benzenesulfonic acid (CHEM044763)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:33:10 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044763
Identification
Common Name3,5-dichloro-2-(5-cyano-2,6-bis(3-hydroxypropylamino)-4-methylpyridin-3-ylazo)benzenesulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5-Dichloro-2-[(e)-2-{5-cyano-6-[(3-hydroxypropyl)amino]-2-[(3-hydroxypropyl)imino]-4-methyl-1,2-dihydropyridin-3-yl}diazen-1-yl]benzene-1-sulfonateGenerator
3,5-Dichloro-2-[(e)-2-{5-cyano-6-[(3-hydroxypropyl)amino]-2-[(3-hydroxypropyl)imino]-4-methyl-1,2-dihydropyridin-3-yl}diazen-1-yl]benzene-1-sulphonateGenerator
3,5-Dichloro-2-[(e)-2-{5-cyano-6-[(3-hydroxypropyl)amino]-2-[(3-hydroxypropyl)imino]-4-methyl-1,2-dihydropyridin-3-yl}diazen-1-yl]benzene-1-sulphonic acidGenerator
Chemical FormulaC19H22Cl2N6O5S
Average Molecular Mass517.380 g/mol
Monoisotopic Mass516.075 g/mol
CAS Registry NumberNot Available
IUPAC Name3,5-dichloro-2-[(E)-2-{5-cyano-6-[(3-hydroxypropyl)amino]-2-[(3-hydroxypropyl)imino]-4-methyl-1,2-dihydropyridin-3-yl}diazen-1-yl]benzene-1-sulfonic acid
Traditional Name3,5-dichloro-2-[(E)-2-{5-cyano-6-[(3-hydroxypropyl)amino]-2-[(3-hydroxypropyl)imino]-4-methyl-1H-pyridin-3-yl}diazen-1-yl]benzenesulfonic acid
SMILESCC1=C(\N=N\C2=C(Cl)C=C(Cl)C=C2S(O)(=O)=O)C(NC(NCCCO)=C1C#N)=NCCCO
InChI IdentifierInChI=1S/C19H22Cl2N6O5S/c1-11-13(10-22)18(23-4-2-6-28)25-19(24-5-3-7-29)16(11)26-27-17-14(21)8-12(20)9-15(17)33(30,31)32/h8-9,28-29H,2-7H2,1H3,(H2,23,24,25)(H,30,31,32)/b27-26+
InChI KeyIPBUSLBXPDZYKV-CYYJNZCTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • 3-pyridinecarbonitrile
  • 1,3-dichlorobenzene
  • Methylpyridine
  • Secondary aliphatic/aromatic amine
  • Halobenzene
  • Dihydropyridine
  • Chlorobenzene
  • Aminopyridine
  • Imidolactam
  • Pyridine
  • Hydropyridine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Nitrile
  • Carbonitrile
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.12 g/LALOGPS
logP1.41ALOGPS
logP-0.11ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)1.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area179.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity136.81 m³·mol⁻¹ChemAxon
Polarizability51.22 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0030920000-05c9c27a3b1d55ac92ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aov-2000900000-eb005cb65fe04a00732dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-4191100000-278fa5fb8557053f5404Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0090430000-8c7d29309d7d6463e7edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05n0-1040900000-97b8c033509d8fad807fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bi-0090000000-30f83148f75c1288c79dSpectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available