4-amino-3,6-bis[[4-[(2,4-diaminophenyl)azo]phenyl]azo]-5-hydroxynaphthalene-2,7-disulfonic acid (CHEM045389)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:12:32 UTC
Update Date2016-11-09 01:23:20 UTC
Accession NumberCHEM045389
Identification
Common Name4-amino-3,6-bis[[4-[(2,4-diaminophenyl)azo]phenyl]azo]-5-hydroxynaphthalene-2,7-disulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3E)-5-Amino-6-[(e)-2-{4-[(e)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]-3-(2-{4-[(e)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)-4-oxo-3,4-dihydronaphthalene-2,7-disulfonateGenerator
(3E)-5-Amino-6-[(e)-2-{4-[(e)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]-3-(2-{4-[(e)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)-4-oxo-3,4-dihydronaphthalene-2,7-disulphonateGenerator
(3E)-5-Amino-6-[(e)-2-{4-[(e)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]-3-(2-{4-[(e)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)-4-oxo-3,4-dihydronaphthalene-2,7-disulphonic acidGenerator
Chemical FormulaC34H29N13O7S2
Average Molecular Mass795.810 g/mol
Monoisotopic Mass795.175 g/mol
CAS Registry NumberNot Available
IUPAC Name(3E)-5-amino-6-[(E)-2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]-3-(2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)-4-oxo-3,4-dihydronaphthalene-2,7-disulfonic acid
Traditional Name(6E)-4-amino-3-[(E)-2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]-6-(2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)-5-oxonaphthalene-2,7-disulfonic acid
SMILESNC1=CC(N)=C(C=C1)\N=N\C1=CC=C(N\N=C2/C(=O)C3=C(N)C(\N=N\C4=CC=C(C=C4)\N=N\C4=C(N)C=C(N)C=C4)=C(C=C3C=C2S(O)(=O)=O)S(O)(=O)=O)C=C1
InChI IdentifierInChI=1S/C34H29N13O7S2/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38/h1-16,43H,35-39H2,(H,49,50,51)(H,52,53,54)/b44-40+,45-41+,46-42+,47-33-
InChI KeyCUIVCLNEMZHHLA-KEYXZFSLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • Naphthalene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • Aryl ketone
  • Phenylhydrazine
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Ketone
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrazone
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen 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 Solubility0.014 g/LALOGPS
logP2.15ALOGPS
logP4.49ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)4.38ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area354.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity225.59 m³·mol⁻¹ChemAxon
Polarizability82.43 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-03fr-0000022900-ef4f1ba5df10be9622d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-1010448900-f1169e9e4327dc84980eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-2350962000-671ff7391af357a6d093Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0921032300-0827f8f0b72a22d966f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01x9-5961352300-decc85cd1c004d3c17d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0930000000-2fcf7645f3da51da3c03Spectrum
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