Benzothiazolium, 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methyl-, methyl sulfate (salt) (CHEM009675)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:09:12 UTC
Update Date2016-11-09 01:14:03 UTC
Accession NumberCHEM009675
Identification
Common NameBenzothiazolium, 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methyl-, methyl sulfate (salt)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-Ethyl-N-(2-hydroxyethyl)-4-[2-(6-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-iminium methyl sulfuric acidGenerator
N-Ethyl-N-(2-hydroxyethyl)-4-[2-(6-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-iminium methyl sulphateGenerator
N-Ethyl-N-(2-hydroxyethyl)-4-[2-(6-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-iminium methyl sulphuric acidGenerator
BB41 DyeMeSH
C.I. basic blue 41MeSH
CI basic blue 41MeSH
Chemical FormulaC20H26N4O6S2
Average Molecular Mass482.570 g/mol
Monoisotopic Mass482.129 g/mol
CAS Registry Number12270-13-2
IUPAC NameN-ethyl-N-(2-hydroxyethyl)-4-[2-(6-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-iminium methyl sulfate
Traditional NameN-ethyl-N-(2-hydroxyethyl)-4-[2-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-iminium methyl sulfate(1-)
SMILESCOS([O-])(=O)=O.CC[N+](CCO)=C1C=CC(C=C1)=NN=C1SC2=C(C=CC(OC)=C2)N1C
InChI IdentifierInChI=1S/C19H23N4O2S.CH4O4S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-5-6(2,3)4/h5-10,13,24H,4,11-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChI KeyMHOFGBJTSNWTDT-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Anisole
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Benzenoid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Heteroaromatic compound
  • Azole
  • Organic sulfuric acid or derivatives
  • Thiazole
  • 1,2-aminoalcohol
  • Azo compound
  • Tertiary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Alkanolamine
  • Ether
  • Organic oxide
  • Organic salt
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.024 g/LALOGPS
logP1.77ALOGPS
logP-0.67ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)14.67ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.43 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity121.05 m³·mol⁻¹ChemAxon
Polarizability41.96 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-897c145735df1a39f588Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-897c145735df1a39f588Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000900000-897c145735df1a39f588Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-1973e278b351e26dd3f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-1973e278b351e26dd3f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000900000-1973e278b351e26dd3f0Spectrum
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