7,7'-(carbonyldiimino)bis[4-hydroxy-3-[(6-sulfo-2-naphthyl)azo]naphthalene-2-sulfonic acid] (CHEM045475)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:19:42 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045475
Identification
Common Name7,7'-(carbonyldiimino)bis[4-hydroxy-3-[(6-sulfo-2-naphthyl)azo]naphthalene-2-sulfonic acid]
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-{2-[(6E)-4-oxo-6-({[(6Z)-5-oxo-7-sulfO-6-[2-(8-sulfonaphthalen-2-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalen-2-yl]carbamoyl}imino)-1-sulfO-4,6-dihydronaphthalen-2-yl]hydrazin-1-yl}naphthalene-1-sulfonateGenerator
6-{2-[(6E)-4-oxo-6-({[(6Z)-5-oxo-7-sulphO-6-[2-(8-sulphonaphthalen-2-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalen-2-yl]carbamoyl}imino)-1-sulphO-4,6-dihydronaphthalen-2-yl]hydrazin-1-yl}naphthalene-1-sulphonateGenerator
6-{2-[(6E)-4-oxo-6-({[(6Z)-5-oxo-7-sulphO-6-[2-(8-sulphonaphthalen-2-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalen-2-yl]carbamoyl}imino)-1-sulphO-4,6-dihydronaphthalen-2-yl]hydrazin-1-yl}naphthalene-1-sulphonic acidGenerator
Chemical FormulaC41H28N6O15S4
Average Molecular Mass972.940 g/mol
Monoisotopic Mass972.050 g/mol
CAS Registry NumberNot Available
IUPAC Name6-{2-[(6E)-4-oxo-6-({[(6Z)-5-oxo-7-sulfo-6-[2-(8-sulfonaphthalen-2-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalen-2-yl]carbamoyl}imino)-1-sulfo-4,6-dihydronaphthalen-2-yl]hydrazin-1-yl}naphthalene-1-sulfonic acid
Traditional Name6-{2-[(6E)-4-oxo-6-({[(6Z)-5-oxo-7-sulfo-6-[2-(8-sulfonaphthalen-2-yl)hydrazin-1-ylidene]naphthalen-2-yl]carbamoyl}imino)-1-sulfonaphthalen-2-yl]hydrazin-1-yl}naphthalene-1-sulfonic acid
SMILESOS(=O)(=O)C1=CC=CC2=CC(NNC3=CC(=O)C4=C\C(C=CC4=C3S(O)(=O)=O)=N\C(=O)NC3=CC=C4C(=C3)C=C(\C(=N/NC3=CC5=C(C=CC=C5S(O)(=O)=O)C=C3)C4=O)S(O)(=O)=O)=CC=C12
InChI IdentifierInChI=1S/C41H28N6O15S4/c48-34-20-33(46-44-26-11-12-28-22(15-26)4-2-5-35(28)63(51,52)53)40(66(60,61)62)30-14-10-25(18-32(30)34)43-41(50)42-24-9-13-29-23(16-24)17-37(65(57,58)59)38(39(29)49)47-45-27-8-7-21-3-1-6-36(31(21)19-27)64(54,55)56/h1-20,44-46H,(H,42,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b43-25+,47-38+
InChI KeyCCPZBCVTCPGIPB-VDZXFRESSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-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 Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aryl ketone
  • Phenylhydrazine
  • Vinylogous amide
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Secondary ketimine
  • Azomethine
  • Carbonic acid derivative
  • Ketone
  • 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
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrazine derivative
  • Carbonyl group
  • 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 Solubility0.0032 g/LALOGPS
logP0.55ALOGPS
logP-1.6ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)5.61ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area341.53 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity256.71 m³·mol⁻¹ChemAxon
Polarizability95.45 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-0ab9-0030400559-1734a1d8b1809795df5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0143917170-a01477acd2f4dadcc03dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0494303020-e033a6f8b39a02b66584Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2094801435-565ae3933934f6d7a31dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0083-3292501020-18e4d5723fe036f7b529Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fl0-2190200000-fbde414a9b3eda45533aSpectrum
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 ID9577320
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available