bis(2-chloroethyl) 3,3'-[(2,5-dimethyl-p-phenylene)bis[iminocarbonyl(2-hydroxy-1,3-naphthylene)azo]]di-p-toluate (CHEM045549)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:25:34 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045549
Identification
Common Namebis(2-chloroethyl) 3,3'-[(2,5-dimethyl-p-phenylene)bis[iminocarbonyl(2-hydroxy-1,3-naphthylene)azo]]di-p-toluate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Chloroethyl 2-{2-[(1Z)-3-({4-[(4E)-4-(2-{5-[(2-chloroethoxy)carbonyl]-2-methylphenyl}hydrazin-1-ylidene)-3-oxo-3,4-dihydronaphthalene-2-amido]-2,5-dimethylphenyl}carbamoyl)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-3-methylbenzoic acidGenerator
Chemical FormulaC50H42Cl2N6O8
Average Molecular Mass925.820 g/mol
Monoisotopic Mass924.244 g/mol
CAS Registry Number68259-05-2
IUPAC Name2-chloroethyl 2-{2-[(1Z)-3-({4-[(4E)-4-(2-{5-[(2-chloroethoxy)carbonyl]-2-methylphenyl}hydrazin-1-ylidene)-3-oxo-3,4-dihydronaphthalene-2-amido]-2,5-dimethylphenyl}carbamoyl)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-3-methylbenzoate
Traditional Name2-chloroethyl 2-{2-[(1Z)-3-({4-[(4E)-4-(2-{5-[(2-chloroethoxy)carbonyl]-2-methylphenyl}hydrazin-1-ylidene)-3-oxonaphthalene-2-amido]-2,5-dimethylphenyl}carbamoyl)-2-oxonaphthalen-1-ylidene]hydrazin-1-yl}-3-methylbenzoate
SMILESCC1=CC(NC(=O)C2=CC3=CC=CC=C3\C(=N\NC3=C(C)C=CC=C3C(=O)OCCCl)C2=O)=C(C)C=C1NC(=O)C1=CC2=CC=CC=C2\C(=N/NC2=C(C)C=CC(=C2)C(=O)OCCCl)C1=O
InChI IdentifierInChI=1S/C50H42Cl2N6O8/c1-27-16-17-33(49(63)65-20-18-51)26-41(27)55-57-43-34-13-7-5-11-31(34)24-37(45(43)59)47(61)53-39-22-30(4)40(23-29(39)3)54-48(62)38-25-32-12-6-8-14-35(32)44(46(38)60)58-56-42-28(2)10-9-15-36(42)50(64)66-21-19-52/h5-17,22-26,55-56H,18-21H2,1-4H3,(H,53,61)(H,54,62)/b57-43+,58-44-
InChI KeyXTBJBXBNPQDSCC-JRDITHOPSA-N
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
  • Benzoate ester
  • Anilide
  • Benzoic acid or derivatives
  • P-xylene
  • Xylene
  • N-arylamide
  • Phenylhydrazine
  • Benzoyl
  • Toluene
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxylic acid ester
  • Carboxamide group
  • Hydrazone
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • 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 Solubility0.00017 g/LALOGPS
logP6.57ALOGPS
logP12.75ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)2.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area193.72 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity261.35 m³·mol⁻¹ChemAxon
Polarizability99.99 ųChemAxon
Number of Rings7ChemAxon
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, Positivesplash10-01r2-7445020498-f613ccc5566ff4556bd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4214819000-034b0b8a9a5ec6dfbfa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052k-4794101410-557116eb89a974accca8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0230011393-79864a0afca140565562Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3220230391-1416f5869a8f6213237bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0o6s-1941221100-2c986f02660d90916236Spectrum
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 ID9576506
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available