4,4'-bis[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-stilbene-2,2'-disulfonic acid (CHEM044449)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:15:29 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044449
Identification
Common Name4,4'-bis[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-stilbene-2,2'-disulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(e)-2-[4-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzene-1-sulfonateGenerator
5-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(e)-2-[4-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulphophenyl]ethenyl]benzene-1-sulphonateGenerator
5-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(e)-2-[4-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulphophenyl]ethenyl]benzene-1-sulphonic acidGenerator
Chemical FormulaC44H52N12O16S4
Average Molecular Mass1133.210 g/mol
Monoisotopic Mass1132.251 g/mol
CAS Registry NumberNot Available
IUPAC Name5-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({6-[bis(2-hydroxypropyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzene-1-sulfonic acid
Traditional Name5-({4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILES[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CC(C)O)CC(C)O)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CC(C)O)CC(C)O)S(O)(=O)=O
InChI IdentifierInChI=1S/C44H52N12O16S4/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b6-5+
InChI KeyWCHNJMNABRPWNP-AATRIKPKSA-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
  • Secondary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility0.065 g/LALOGPS
logP-0.55ALOGPS
logP-1ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-3.6ChemAxon
pKa (Strongest Basic)2.86ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area427.16 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity283.2 m³·mol⁻¹ChemAxon
Polarizability115.16 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, Positivesplash10-0159-3900010000-af372b7a8f15632e2213Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o1-9200020000-c21176a1fedf88c24dc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apr-9001010003-66f700bb6333a08816d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-4901000001-25eba1f71460a0f1b0afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9100000000-1e7e430b7cef62f9c537Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06z9-9322000027-9fe6b16933846c6e8df3Spectrum
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 ID6437256
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available