7-[[4-[(4-aminophenyl)azo]phenyl]azo]naphthalene-1,3,5-trisulfonic acid (CHEM044744)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:32:06 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044744
Identification
Common Name7-[[4-[(4-aminophenyl)azo]phenyl]azo]naphthalene-1,3,5-trisulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-[(e)-2-{4-[(e)-2-(4-aminophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3,5-trisulfonateGenerator
7-[(e)-2-{4-[(e)-2-(4-aminophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3,5-trisulphonateGenerator
7-[(e)-2-{4-[(e)-2-(4-aminophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3,5-trisulphonic acidGenerator
Chemical FormulaC22H17N5O9S3
Average Molecular Mass591.580 g/mol
Monoisotopic Mass591.019 g/mol
CAS Registry NumberNot Available
IUPAC Name7-[(E)-2-{4-[(E)-2-(4-aminophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3,5-trisulfonic acid
Traditional Name7-[(E)-2-{4-[(E)-2-(4-aminophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3,5-trisulfonic acid
SMILESNC1=CC=C(C=C1)\N=N\C1=CC=C(C=C1)\N=N\C1=CC2=C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)C(=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C22H17N5O9S3/c23-13-1-3-14(4-2-13)24-25-15-5-7-16(8-6-15)26-27-17-9-19-20(21(10-17)38(31,32)33)11-18(37(28,29)30)12-22(19)39(34,35)36/h1-12H,23H2,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b25-24+,27-26+
InChI KeyJZFJUGNYYZUIDJ-JQRDNDPDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonate
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonic acid or derivatives
  • Azobenzene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.015 g/LALOGPS
logP-0.51ALOGPS
logP0.4ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-5.6ChemAxon
pKa (Strongest Basic)2.95ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area238.57 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity147.71 m³·mol⁻¹ChemAxon
Polarizability56.88 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0212190000-89d78cef75ffa10eb292Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0212590000-a11322d07a86dfbc4595Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001s-3947700000-6ee64c6cb66b3f7345a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-1210090000-5a33952a09fc0c74fa23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c0r-4760090000-caafa8ecd9a1c0c44965Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4940000000-53f2f1ff01565715b45eSpectrum
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