EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:86250 - NSC 56820(2−)

ChEBI IDCHEBI:86250
ChEBI NameNSC 56820(2−)
Stars
ASCII NameNSC 56820(2-)
DefinitionAn arenesulfonate oxoanion that is a dianion resulting from the removal of a proton from all three sulfonic acid groups of NSC 56820 and the protonation of its imino nitrogen. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue.
Last Modified15 May 2019
SubmitterGareth Owen
DownloadsMolfile
FormulaC32H25N3O9S3
Net Charge-2
Average Mass691.765
Monoisotopic Mass691.07639
SMILES[H][N+](=C1C=CC(=C(c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c2cc(C)c(N)c(S(=O)(=O)[O-])c2)C=C1)c1ccc(S(=O)(=O)[O-])cc1
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)/p-2/b31-22-,35-25+
InChIKeyWXESCRGMRLUOGU-RIUVSAGESA-L
ChEBI Ontology
Outgoing Relation(s)
NSC 56820(2−) (CHEBI:86250) is a arenesulfonate oxoanion (CHEBI:22713)
NSC 56820(2−) (CHEBI:86250) is conjugate base of NSC 56820 (CHEBI:86247)
Incoming Relation(s)
water blue (CHEBI:85681) has part NSC 56820(2−) (CHEBI:86250)
NSC 56820 (CHEBI:86247) is conjugate acid of NSC 56820(2−) (CHEBI:86250)
IUPAC Name 
2-amino-3-methyl-5-({4-[(4-sulfonatophenyl)amino]phenyl}{4-[(4-sulfonatophenyl)iminio]cyclohexa-2,5-dien-1-ylidene}methyl)benzenesulfonate
Synonym  Source
water blue (acid form)(2−)ChEBI