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CHEBI:86247 - NSC 56820

ChEBI IDCHEBI:86247
ChEBI NameNSC 56820
Stars
DefinitionAn amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue.
Last Modified15 May 2019
SubmitterGareth Owen
DownloadsMolfile
FormulaC32H27N3O9S3
Net Charge0
Average Mass693.781
Monoisotopic Mass693.09094
SMILESCc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)O)cc3)C=C2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)cc(S(=O)(=O)O)c1N
InChIInChI=1S/C32H27N3O9S3/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b31-22-,35-25?
InChIKeyWXESCRGMRLUOGU-LNLDCESDSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
NSC 56820 (CHEBI:86247) is a amino sulfonic acid (CHEBI:37793)
NSC 56820 (CHEBI:86247) is a ketimine (CHEBI:33272)
NSC 56820 (CHEBI:86247) is a organosulfonic acid (CHEBI:33551)
NSC 56820 (CHEBI:86247) is conjugate acid of NSC 56820(2−) (CHEBI:86250)
Incoming Relation(s)
NSC 56820(2−) (CHEBI:86250) is conjugate base of NSC 56820 (CHEBI:86247)
IUPAC Name 
2-amino-3-methyl-5-({4-[(4-sulfophenyl)amino]phenyl}{4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methyl)benzenesulfonic acid
Synonym  Source
water blue (acid form)ChEBI
Registry NumbersSources
Reaxys:20756621Reaxys