Butanamide, 2,2'-[1,2-ethanediylbis(oxy-2,1-phenyleneazo)]bis[N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo- (CHEM015026)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:41:35 UTC
Update Date2016-11-09 01:15:08 UTC
Accession NumberCHEM015026
Identification
Common NameButanamide, 2,2'-[1,2-ethanediylbis(oxy-2,1-phenyleneazo)]bis[N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(2-Hydroxy-1H-1,3-benzodiazol-6-yl)-2-[2-(2-{2-[2-(2-{1-[(2-hydroxy-1H-1,3-benzodiazol-6-yl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)phenoxy]ethoxy}phenyl)diazen-1-yl]-3-oxobutanimidateGenerator
Chemical FormulaC36H32N10O8
Average Molecular Mass732.714 g/mol
Monoisotopic Mass732.240 g/mol
CAS Registry Number77804-81-0
IUPAC NameN-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-2-[2-(2-{2-[2-(2-{1-[(2-hydroxy-1H-1,3-benzodiazol-6-yl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)phenoxy]ethoxy}phenyl)diazen-1-yl]-3-oxobutanimidic acid
Traditional NameN-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-2-[2-(2-{2-[2-(2-{1-[(2-hydroxy-3H-1,3-benzodiazol-5-yl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)phenoxy]ethoxy}phenyl)diazen-1-yl]-3-oxobutanimidic acid
SMILESCC(=O)C(N=NC1=CC=CC=C1OCCOC1=CC=CC=C1N=NC(C(C)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2)C(O)=NC1=CC2=C(C=C1)N=C(O)N2
InChI IdentifierInChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52)
InChI KeyPUNNQKXGKNOLTB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Benzimidazole
  • Phenoxy compound
  • Phenol ether
  • N-arylamide
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Azo compound
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Urea
  • Organoheterocyclic compound
  • Azacycle
  • Ether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0083 g/LALOGPS
logP5.17ALOGPS
logP4.39ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)1.07ChemAxon
pKa (Strongest Basic)4.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area265.04 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity198.15 m³·mol⁻¹ChemAxon
Polarizability73.11 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, Positivesplash10-000t-0922110800-1944f9819599931349d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0901000000-497dee57a479348c2a02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0900000000-a40150e0e69d7fb07c43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-0192320300-d6a5f94d91be511b3db6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kbb-1649061200-9ed4733d3247a17d53d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2981000000-03c48579b13b9a0d1a9cSpectrum
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 ID166497
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available