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CHEBI:85681 - water blue

Default Structure
ChEBI IDCHEBI:85681
ChEBI Namewater blue
Stars
DefinitionAn organic sodium salt resulting from the formal condensation of NSC 56820 with 2 mol eq. of sodium hydroxide. It is used as a histological stain for collagen and in Mallory's method for connective tissue.
Last Modified2 May 2023
SubmitterGareth Owen
DownloadsMolfile
FormulaC32H25N3O9S3.2Na
Net Charge0
Average Mass737.745
Monoisotopic Mass737.05483
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.[Na+].[Na+]
InChIInChI=1S/C32H27N3O9S3.2Na/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);;/q;2*+1/p-2/b31-22-,35-25+;;
InChIKeyXOSXWYQMOYSSKB-LDKJGXKFSA-L
Wikipedia
Roles Classification
Application:
histological dye  A dye used in microscopic or electron microscopic examination of cells and tissues to give contrast and to highlight particular features of interest, such as nuclei and cytoplasm.
ChEBI Ontology
Outgoing Relation(s)
water blue (CHEBI:85681) has part NSC 56820(2−) (CHEBI:86250)
water blue (CHEBI:85681) has role histological dye (CHEBI:77178)
water blue (CHEBI:85681) is a organic sodium salt (CHEBI:38700)
Incoming Relation(s)
aniline blue WS (CHEBI:87471) has part water blue (CHEBI:85681)
IUPAC Name 
disodium 2-amino-3-methyl-5-({4-[(4-sulfonatophenyl)amino]phenyl}{4-[(4-sulfonatophenyl)iminio]cyclohexa-2,5-dien-1-ylidene}methyl)benzenesulfonate
Synonyms  Source
Acid Blue 22ChemIDplus
Aniline BlueChemIDplus
C.I. 42755ChemIDplus
C.I. Acid Blue 22ChemIDplus
Cotton blueChemIDplus
Marine Blue VChemIDplus
Manual XrefsDatabases
Water_blueWikipedia
Registry NumbersSources
Reaxys:9249268Reaxys
CAS:28631-66-5ChemIDplus
Citations