4,4'-bis[[4-morpholino-6-(p-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid (CHEM044411)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:12:37 UTC
Update Date2016-11-09 01:23:07 UTC
Accession NumberCHEM044411
Identification
Common Name4,4'-bis[[4-morpholino-6-(p-sulfoanilino)-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-(morpholin-4-yl)-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-[(e)-2-(4-{[6-(morpholin-4-yl)-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzene-1-sulfonateGenerator
5-{[6-(morpholin-4-yl)-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-[(e)-2-(4-{[6-(morpholin-4-yl)-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-sulphophenyl)ethenyl]benzene-1-sulphonateGenerator
5-{[6-(morpholin-4-yl)-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-[(e)-2-(4-{[6-(morpholin-4-yl)-4-[(4-sulphophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-sulphophenyl)ethenyl]benzene-1-sulphonic acidGenerator
Chemical FormulaC40H40N12O14S4
Average Molecular Mass1041.070 g/mol
Monoisotopic Mass1040.167 g/mol
CAS Registry Number51461-29-1
IUPAC Name5-{[6-(morpholin-4-yl)-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-[(E)-2-(4-{[6-(morpholin-4-yl)-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid
Traditional Name5-{[4-(morpholin-4-yl)-6-[(4-sulfophenyl)amino]-3H-1,3,5-triazin-2-ylidene]amino}-2-[(E)-2-(4-{[4-(morpholin-4-yl)-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)N1CCOCC1)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N1CCOCC1)S(O)(=O)=O
InChI IdentifierInChI=1S/C40H40N12O14S4/c53-67(54,55)31-11-7-27(8-12-31)41-35-45-37(49-39(47-35)51-15-19-65-20-16-51)43-29-5-3-25(33(23-29)69(59,60)61)1-2-26-4-6-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-17-21-66-22-18-52)42-28-9-13-32(14-10-28)68(56,57)58/h1-14,23-24H,15-22H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+
InChI KeyNPURLJROFREPHW-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
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Arylsulfonic acid or derivatives
  • Styrene
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Morpholine
  • Oxazinane
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Organosulfonic acid
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Secondary amine
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • 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 Solubility0.076 g/LALOGPS
logP-0.62ALOGPS
logP-0.34ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-3.6ChemAxon
pKa (Strongest Basic)2.86ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area364.7 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity258.5 m³·mol⁻¹ChemAxon
Polarizability103.93 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-0006-9000020002-feb0638bd060de7e3a33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-1100241029-bce122932dc50b8292e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ti-1011131079-5eebbf494ba64a435e5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9001000111-03655c499e05a4261b50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ka9-9412000316-26e6f9195be2eb3b26ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9401000247-618b38bab565272473c2Spectrum
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 ID6452442
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available