4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid] (CHEM044381)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:09:08 UTC
Update Date2016-11-09 01:23:07 UTC
Accession NumberCHEM044381
Identification
Common Name4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-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
Synonyms
ValueSource
2-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-5-[(e)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-3-sulfophenyl]ethenyl]benzene-1-sulfonateGenerator
2-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-5-[(e)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-3-sulphophenyl]ethenyl]benzene-1-sulphonateGenerator
2-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-5-[(e)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-3-sulphophenyl]ethenyl]benzene-1-sulphonic acidGenerator
Chemical FormulaC40H44N12O16S4
Average Molecular Mass1077.100 g/mol
Monoisotopic Mass1076.188 g/mol
CAS Registry NumberNot Available
IUPAC Name2-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-5-[(E)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-3-sulfophenyl]ethenyl]benzene-1-sulfonic acid
Traditional Name2-({4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-5-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-3-sulfophenyl]ethenyl]benzenesulfonic acid
SMILES[H]\C(=C(\[H])C1=CC(=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CCO)CCO)S(O)(=O)=O)C1=CC(=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CCO)CCO)S(O)(=O)=O
InChI IdentifierInChI=1S/C40H44N12O16S4/c53-19-15-51(16-20-54)39-47-35(41-27-5-9-29(10-6-27)69(57,58)59)45-37(49-39)43-31-13-3-25(23-33(31)71(63,64)65)1-2-26-4-14-32(34(24-26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-7-11-30(12-8-28)70(60,61)62/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+
InChI KeyCDUWJLKKBDBWBC-OWOJBTEDSA-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
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Styrene
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Amino-1,3,5-triazine
  • Aminotriazine
  • N-aliphatic s-triazine
  • Triazine
  • Monocyclic benzene moiety
  • Benzenoid
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Alkanolamine
  • Secondary amine
  • Azacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • 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 Solubility0.12 g/LALOGPS
logP-0.73ALOGPS
logP-3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)0.9ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area427.16 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity265.52 m³·mol⁻¹ChemAxon
Polarizability108.09 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, Positivesplash10-056r-9000010003-30f8617820933f5a4d31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kw4-5000030009-cacbc61e28acbe3b8b88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-1001000009-3b2c593cd9c022544a6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9002000002-e697a851fc616b255057Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fc1-9302000107-f27f138c32dd7fed7bf6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-6423000369-3dbc51c302a63045f2e9Spectrum
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 ID6435855
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available