1,2-bis[4-[4-{4-(4-sulfophenylazo)-2-sulfophenylazo}-2-ureido-phenyl-amino]-6-fluoro-1,3,5-triazin-2-ylamino]propane (CHEM044889)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:39:43 UTC
Update Date2016-11-09 01:23:14 UTC
Accession NumberCHEM044889
Identification
Common Name1,2-bis[4-[4-{4-(4-sulfophenylazo)-2-sulfophenylazo}-2-ureido-phenyl-amino]-6-fluoro-1,3,5-triazin-2-ylamino]propane
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[(e)-2-[4-({6-fluoro-4-[(2-{[4-fluoro-6-({2-[(C-hydroxycarbonimidoyl)amino]-4-[(e)-2-{2-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl]phenyl}imino)-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}propyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(C-hydroxycarbonimidoyl)amino]phenyl]diazen-1-yl]-5-[(e)-2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonateGenerator
2-[(e)-2-[4-({6-fluoro-4-[(2-{[4-fluoro-6-({2-[(C-hydroxycarbonimidoyl)amino]-4-[(e)-2-{2-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]phenyl}diazen-1-yl]phenyl}imino)-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}propyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(C-hydroxycarbonimidoyl)amino]phenyl]diazen-1-yl]-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]benzene-1-sulphonateGenerator
2-[(e)-2-[4-({6-fluoro-4-[(2-{[4-fluoro-6-({2-[(C-hydroxycarbonimidoyl)amino]-4-[(e)-2-{2-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]phenyl}diazen-1-yl]phenyl}imino)-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}propyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(C-hydroxycarbonimidoyl)amino]phenyl]diazen-1-yl]-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]benzene-1-sulphonic acidGenerator
Chemical FormulaC47H40F2N22O14S4
Average Molecular Mass1303.210 g/mol
Monoisotopic Mass1302.195 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[(E)-2-[4-({6-fluoro-4-[(2-{[4-fluoro-6-({2-[(C-hydroxycarbonimidoyl)amino]-4-[(E)-2-{2-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl]phenyl}imino)-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}propyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(C-hydroxycarbonimidoyl)amino]phenyl]diazen-1-yl]-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonic acid
Traditional Name2-[(E)-2-(4-{[4-fluoro-6-({2-[(4-fluoro-6-{[2-(C-hydroxycarbonimidoylamino)-4-[(E)-2-{2-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl]phenyl]imino}-1,5-dihydro-1,3,5-triazin-2-ylidene)amino]propyl}imino)-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}-3-(C-hydroxycarbonimidoylamino)phenyl)diazen-1-yl]-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]benzenesulfonic acid
SMILESCC(CN=C1NC(NC(F)=N1)=NC1=C(NC(O)=N)C=C(C=C1)\N=N\C1=C(C=C(C=C1)\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O)N=C1NC(NC(F)=N1)=NC1=C(NC(O)=N)C=C(C=C1)\N=N\C1=C(C=C(C=C1)\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C47H40F2N22O14S4/c1-23(53-45-59-41(49)61-47(63-45)57-33-15-7-27(19-37(33)55-43(51)73)69-71-35-17-9-29(21-39(35)89(83,84)85)67-65-25-4-12-31(13-5-25)87(77,78)79)22-52-44-58-40(48)60-46(62-44)56-32-14-6-26(18-36(32)54-42(50)72)68-70-34-16-8-28(20-38(34)88(80,81)82)66-64-24-2-10-30(11-3-24)86(74,75)76/h2-21,23H,22H2,1H3,(H3,50,54,72)(H3,51,55,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,52,56,58,60,62)(H2,53,57,59,61,63)/b66-64+,67-65+,70-68+,71-69+
InChI KeyNSJXXRKYSQMCAN-HQMKHLFISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Halo-s-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Isourea
  • Azo compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Imine
  • 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 Solubility0.018 g/LALOGPS
logP2.01ALOGPS
logP9.64ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge-7ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area550.86 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity350.94 m³·mol⁻¹ChemAxon
Polarizability125.63 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, Positivesplash10-0016-0593000002-05cab16b9866dec13a0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-0690023001-18cf8a69d910df36dc6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1579010301-5feb9a72f5a9006dbed3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fu-2291000000-c927423d3145ebbf7306Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-8590001002-2fd5a1f844253e2985ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00du-8912000201-3dd4e7b5ea9897f7f148Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available