2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid) (CHEM044453)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:15:45 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044453
Identification
Common Name2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-({6-[bis(2-hydroxyethyl)amino]-4-({4-[(e)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2,5-disulfophenyl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]-3-sulfophenyl}imino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)benzene-1,4-disulfonateGenerator
2-({6-[bis(2-hydroxyethyl)amino]-4-({4-[(e)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2,5-disulphophenyl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-sulphophenyl]ethenyl]-3-sulphophenyl}imino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)benzene-1,4-disulphonateGenerator
2-({6-[bis(2-hydroxyethyl)amino]-4-({4-[(e)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2,5-disulphophenyl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-sulphophenyl]ethenyl]-3-sulphophenyl}imino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)benzene-1,4-disulphonic acidGenerator
2,2'-(1,2-Ethenediylbis((3-sulfO-4,1-phenylene)imino(6-(bis(2-hydroxyethyl)amino)-1,3,5-triazine-4,2-diyl)imino))bis-1,4-benzenedisulfonic acidMeSH
Rylux bsu hexasodium saltMeSH
Chemical FormulaC40H44N12O22S6
Average Molecular Mass1237.210 g/mol
Monoisotopic Mass1236.102 g/mol
CAS Registry Number114456-70-1
IUPAC Name2-({6-[bis(2-hydroxyethyl)amino]-4-({4-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2,5-disulfophenyl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]-3-sulfophenyl}imino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)benzene-1,4-disulfonic acid
Traditional Name2-({4-[bis(2-hydroxyethyl)amino]-6-({4-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2,5-disulfophenyl)imino]-1,5-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]-3-sulfophenyl}imino)-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)benzene-1,4-disulfonic acid
SMILES[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(NC(=N1)N(CCO)CCO)=NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(NC(=N1)N(CCO)CCO)=NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C40H44N12O22S6/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+
InChI KeyIWCYXDKDGNKCFU-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
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Styrene
  • N-aliphatic s-triazine
  • 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 Solubility0.087 g/LALOGPS
logP-1.8ALOGPS
logP-0.97ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count34ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area535.9 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity287.24 m³·mol⁻¹ChemAxon
Polarizability117.76 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, Positivesplash10-0670-0490001000-294e865af69d3ac57f1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-0910001000-caa2956516fe604c0bedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kii-3900001000-b1084d4741309577d56eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0590100002-542406eba6f7d1b171cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053i-1930000011-34b5568cef680f7fc1efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lz9-5922200013-20c8f276d65012f42860Spectrum
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 ID6441329
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available