4,4'-bis[[4-anilino-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid (CHEM044385)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:09:25 UTC
Update Date2016-11-09 01:23:07 UTC
Accession NumberCHEM044385
Identification
Common Name4,4'-bis[[4-anilino-6-[(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 FormulaC36H36N12O8S2
Average Molecular Mass828.880 g/mol
Monoisotopic Mass828.222 g/mol
CAS Registry NumberNot Available
IUPAC Name5-({4-[(2-hydroxyethyl)imino]-6-(phenylimino)-1,3,5-triazinan-2-ylidene}amino)-2-[(E)-2-[4-({4-[(2-hydroxyethyl)imino]-6-(phenylimino)-1,3,5-triazinan-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzene-1-sulfonic acid
Traditional Name5-({4-[(2-hydroxyethyl)imino]-6-(phenylimino)-1,3,5-triazinan-2-ylidene}amino)-2-[(E)-2-[4-({4-[(2-hydroxyethyl)imino]-6-(phenylimino)-1,3,5-triazinan-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILES[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(NC(N1)=NC1=CC=CC=C1)=NCCO)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(NC(N1)=NC1=CC=CC=C1)=NCCO)S(O)(=O)=O
InChI IdentifierInChI=1S/C36H36N12O8S2/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b12-11+
InChI KeyUCYJMVLISUTARN-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
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • Styrene
  • N-aliphatic s-triazine
  • Secondary aliphatic/aromatic amine
  • Aminotriazine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.057 g/LALOGPS
logP0.84ALOGPS
logP-0.94ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-0.089ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area295.54 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity221.57 m³·mol⁻¹ChemAxon
Polarizability86.96 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, Positivesplash10-01t9-0000200290-7d4880787045bfbc5996Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-0013520930-aa81b840f8c6c20b26adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-0112210900-5213357a415452dccc10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-4010010790-70b157f0228571fc0f6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01si-8210012950-cd178b8a5ab24c2db7edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9410012300-40cf29de4e9d0b6c7804Spectrum
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 ID6440860
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available