Ferrate(1-), bis[4-[[5-chloro-2-(hydroxy-.kappa.O)phenyl]azo-.kappa.N1]-3-(hydroxy-.kappa.O)-N-phenyl-2-naphthalenecarboxamidato(2-)]-, ammonium (CHEM009121)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:58:32 UTC
Update Date2016-11-09 01:13:55 UTC
Accession NumberCHEM009121
Identification
Common NameFerrate(1-), bis[4-[[5-chloro-2-(hydroxy-.kappa.O)phenyl]azo-.kappa.N1]-3-(hydroxy-.kappa.O)-N-phenyl-2-naphthalenecarboxamidato(2-)]-, ammonium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-[2-(5-Chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboximidate N-{[(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl](hydroxy)methylidene}anilinium amine ironGenerator
Chemical FormulaC46H36Cl2FeN7O6
Average Molecular Mass909.580 g/mol
Monoisotopic Mass908.145 g/mol
CAS Registry Number104815-18-1
IUPAC Name(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboximidic acid N-{[(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl](hydroxy)methylidene}anilinium amine iron
Traditional Name(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-N-phenylnaphthalene-2-carboximidic acid N-{[(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxonaphthalen-2-yl](hydroxy)methylidene}anilinium amine iron
SMILESN.[Fe].OC(=NC1=CC=CC=C1)C1=CC2=CC=CC=C2\C(=N\NC2=C(O)C=CC(Cl)=C2)C1=O.OC(=[NH+]C1=CC=CC=C1)C1=CC2=CC=CC=C2\C(=N\NC2=C(O)C=CC(Cl)=C2)C1=O
InChI IdentifierInChI=1S/2C23H16ClN3O3.Fe.H3N/c2*24-15-10-11-20(28)19(13-15)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-16-7-2-1-3-8-16;;/h2*1-13,26,28H,(H,25,30);;1H3/p+1/b2*27-21-;;
InChI KeyYFBAGZUPFQDBQF-QNZFTHFZSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids and derivatives
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid or derivatives
  • Anilide
  • N-arylamide
  • Phenylhydrazine
  • 4-chlorophenol
  • 4-halophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Organic transition metal salt
  • Hydrazone
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Organic cation
  • Aromatic homopolycyclic 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 Solubility0.0006 g/LALOGPS
logP4.3ALOGPS
logP6.03ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)2.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area95.89 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity129 m³·mol⁻¹ChemAxon
Polarizability43.79 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, Positivesplash10-0a4i-0000000009-c057c831bdb42905447bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-c057c831bdb42905447bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-c057c831bdb42905447bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000009-84352cf2ece1f8ced090Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000009-84352cf2ece1f8ced090Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000000009-84352cf2ece1f8ced090Spectrum
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 ID71300702
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available