2-[[4[[4,6-bis[[3-(diethylamino)propyl]amino]-1,3,5-triazine-2-yl]amino]phenyl]azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutanamide (CHEM044831)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:36:35 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044831
Identification
Common Name2-[[4[[4,6-bis[[3-(diethylamino)propyl]amino]-1,3,5-triazine-2-yl]amino]phenyl]azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutanamide
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[2-(4-{[4,6-bis({[3-(diethylamino)propyl]imino})-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]amino}phenyl)diazen-1-yl]-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidateGenerator
Chemical FormulaC34H49N13O3
Average Molecular Mass687.854 g/mol
Monoisotopic Mass687.408 g/mol
CAS Registry Number98809-11-1
IUPAC Name2-[2-(4-{[4,6-bis({[3-(diethylamino)propyl]imino})-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]amino}phenyl)diazen-1-yl]-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidic acid
Traditional Name2-[2-(4-{[4,6-bis({[3-(diethylamino)propyl]imino})-1,5-dihydro-1,3,5-triazin-2-yl]amino}phenyl)diazen-1-yl]-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxobutanimidic acid
SMILESCCN(CC)CCCN=C1NC(NC2=CC=C(C=C2)N=NC(C(C)=O)C(O)=NC2=CC3=C(C=C2)N=C(O)N3)=NC(N1)=NCCCN(CC)CC
InChI IdentifierInChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-24-12-14-25(15-13-24)44-45-29(23(5)48)30(49)37-26-16-17-27-28(22-26)40-34(50)39-27/h12-17,22,29H,6-11,18-21H2,1-5H3,(H,37,49)(H2,39,40,50)(H3,35,36,38,41,42,43)
InChI KeyXNZJIECTWUBCJT-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
  • N-arylamide
  • Aniline or substituted anilines
  • Amino-1,3,5-triazine
  • Aminotriazine
  • N-aliphatic s-triazine
  • Secondary aliphatic/aromatic amine
  • Triazine
  • Monocyclic benzene moiety
  • 1,3-dicarbonyl compound
  • 1,3,5-triazine
  • Fatty acyl
  • Fatty amide
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Azo compound
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Tertiary amine
  • Tertiary aliphatic amine
  • Urea
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • 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 Solubility0.056 g/LALOGPS
logP4.37ALOGPS
logP1.77ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)1.91ChemAxon
pKa (Strongest Basic)9.99ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area202.94 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity199.45 m³·mol⁻¹ChemAxon
Polarizability78.35 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-000b-0931418000-e8d657ef4ff79da8f799Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900101000-0362e5f507e4238b1ec9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1901000000-05b9799d28263c3af0caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000g-0191834000-a5b7e83f264e4155c83dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01vn-2636696000-895bda15b74aa69c9bf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0092-5946100000-b90abf387a9506cd22b9Spectrum
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 ID57357165
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available