2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid) (CHEM044423)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:13:36 UTC
Update Date2016-11-09 01:23:07 UTC
Accession NumberCHEM044423
Identification
Common Name2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid)
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{[6-(diethylamino)-4-({4-[(e)-2-(4-{[4-(diethylamino)-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-(diethylamino)-4-({4-[(e)-2-(4-{[4-(diethylamino)-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-(diethylamino)-4-({4-[(e)-2-(4-{[4-(diethylamino)-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
Chemical FormulaC40H44N12O18S6
Average Molecular Mass1173.220 g/mol
Monoisotopic Mass1172.122 g/mol
CAS Registry NumberNot Available
IUPAC Name2-{[6-(diethylamino)-4-({4-[(E)-2-(4-{[4-(diethylamino)-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-(diethylamino)-6-({4-[(E)-2-(4-{[4-(diethylamino)-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(CC)CC)=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(CC)CC)=NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C40H44N12O18S6/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-27(71(53,54)55)15-17-31(29)73(59,60)61)41-25-13-11-23(33(19-25)75(65,66)67)9-10-24-12-14-26(20-34(24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-28(72(56,57)58)16-18-32(30)74(62,63)64/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b10-9+
InChI KeyHVAQQSVRRRNRFN-MDZDMXLPSA-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
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.015 g/LALOGPS
logP-0.92ALOGPS
logP3.21ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count30ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area454.98 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity281.06 m³·mol⁻¹ChemAxon
Polarizability113.89 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, Positivesplash10-05fu-4900010000-547623ae5c6b13f87989Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9200020000-e23c15487d03604b09d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9100010001-cbc35d7fa5e33e4feeb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-5910100102-31ecfedb6ebc6662eb6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9310000001-e36c4612aa3586bdec55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9213000130-39cea469136f17e12826Spectrum
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 ID6436734
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available