4,4'-bis[[4-anilino-6-[(2-carbamoylethyl)(2-hydroxyethyl)amino]-1,3,5,-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid (CHEM044404)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:12:09 UTC
Update Date2016-11-09 01:23:07 UTC
Accession NumberCHEM044404
Identification
Common Name4,4'-bis[[4-anilino-6-[(2-carbamoylethyl)(2-hydroxyethyl)amino]-1,3,5,-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC42H46N14O10S2
Average Molecular Mass971.040 g/mol
Monoisotopic Mass970.296 g/mol
CAS Registry Number66085-71-0
IUPAC Name3-{[6-({4-[(E)-2-{4-[(6-{[2-(C-hydroxycarbonimidoyl)ethyl](2-hydroxyethyl)amino}-4-(phenylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl}ethenyl]-3-sulfophenyl}imino)-4-(phenylimino)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl](2-hydroxyethyl)amino}propanimidic acid
Traditional Name3-{[4-({4-[(E)-2-{4-[(4-{[2-(C-hydroxycarbonimidoyl)ethyl](2-hydroxyethyl)amino}-6-(phenylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl}ethenyl]-3-sulfophenyl}imino)-6-(phenylimino)-3,5-dihydro-1,3,5-triazin-2-yl](2-hydroxyethyl)amino}propanimidic acid
SMILES[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N(CCO)CCC(O)=N)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N(CCO)CCC(O)=N)S(O)(=O)=O
InChI IdentifierInChI=1S/C42H46N14O10S2/c43-35(59)17-19-55(21-23-57)41-51-37(45-29-7-3-1-4-8-29)49-39(53-41)47-31-15-13-27(33(25-31)67(61,62)63)11-12-28-14-16-32(26-34(28)68(64,65)66)48-40-50-38(46-30-9-5-2-6-10-30)52-42(54-40)56(22-24-58)20-18-36(44)60/h1-16,25-26,57-58H,17-24H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b12-11+
InChI KeyFYHAKIYWVTVEOS-VAWYXSNFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassSulfonated stilbenes
Direct ParentSulfonated stilbenes
Alternative Parents
Substituents
  • Sulfonated stilbene
  • Beta amino acid or derivatives
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Styrene
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Amino-1,3,5-triazine
  • Aminotriazine
  • N-aliphatic s-triazine
  • Monocyclic benzene moiety
  • Triazine
  • 1,3,5-triazine
  • Benzenoid
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Alkanolamine
  • Organoheterocyclic compound
  • Secondary amine
  • Azacycle
  • Carboxylic acid derivative
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organosulfur compound
  • Organic nitrogen compound
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.075 g/LALOGPS
logP0.54ALOGPS
logP-1.8ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)15.53ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area366.12 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity279.25 m³·mol⁻¹ChemAxon
Polarizability100.52 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, Positivesplash10-0uk9-0000100019-0d2056106080837a4f09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w30-0000200049-7cdae8c520bffaa460b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gir-1010110090-673223ec8436317696bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2000000019-ad0cbb37e45d2d23db2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-8200001098-cade79fac1b3293cd005Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ugl-5030000390-1a52c7b2e096014c237dSpectrum
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 ID6437098
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available