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CHEBI:64291 - Reactive Blue 5 quinol form

ChEBI IDCHEBI:64291
ChEBI NameReactive Blue 5 quinol form
Stars
DefinitionAn anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively.
Last Modified23 March 2012
SubmitterSteve
DownloadsMolfile
FormulaC29H24ClN7O11S3
Net Charge0
Average Mass778.203
Monoisotopic Mass777.03845
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c2)c2c1C(O)c1ccccc1C2O
InChIInChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
InChIKeyTWSFSSBSSCLGKM-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
Reactive Blue 5 quinol form (CHEBI:64291) has role dye (CHEBI:37958)
Reactive Blue 5 quinol form (CHEBI:64291) is a anthracenes (CHEBI:46955)
Reactive Blue 5 quinol form (CHEBI:64291) is a arenesulfonic acid (CHEBI:33555)
Reactive Blue 5 quinol form (CHEBI:64291) is a chloro-1,3,5-triazine (CHEBI:38168)
Reactive Blue 5 quinol form (CHEBI:64291) is a diamino-1,3,5-triazine (CHEBI:38170)
Reactive Blue 5 quinol form (CHEBI:64291) is conjugate acid of Reactive Blue 5 quinol form(3−) (CHEBI:64278)
Incoming Relation(s)
Reactive Blue 5 quinol form(3−) (CHEBI:64278) is conjugate base of Reactive Blue 5 quinol form (CHEBI:64291)
IUPAC Name 
1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid
Synonym  Source
reduced Reactive Blue 5ChEBI