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CHEBI:87470 - benzo scarlet 4BNS(3−)

ChEBI IDCHEBI:87470
ChEBI Namebenzo scarlet 4BNS(3−)
Stars
ASCII Namebenzo scarlet 4BNS(3-)
DefinitionAn organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid.
Last Modified24 September 2015
SubmitterSteve
DownloadsMolfile
FormulaC38H25N6O13S3
Net Charge-3
Average Mass869.848
Monoisotopic Mass869.06582
SMILESCOc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccc7cc(S(=O)(=O)[O-])ccc7c6)c(S(=O)(=O)[O-])cc5c4)ccc3c2O)c1
InChIInChI=1S/C38H28N6O13S3/c1-57-28-4-2-3-26(19-28)41-43-34-32(59(51,52)53)17-22-14-24(8-11-30(22)36(34)45)39-38(47)40-25-9-12-31-23(15-25)18-33(60(54,55)56)35(37(31)46)44-42-27-7-5-21-16-29(58(48,49)50)10-6-20(21)13-27/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/p-3
InChIKeyLKEXMQMWPUWGCE-UHFFFAOYSA-K
ChEBI Ontology
Outgoing Relation(s)
benzo scarlet 4BNS(3−) (CHEBI:87470) is a organosulfonate oxoanion (CHEBI:33554)
benzo scarlet 4BNS(3−) (CHEBI:87470) is conjugate base of benzo scarlet 4BNS free acid (CHEBI:87469)
Incoming Relation(s)
benzo scarlet 4BNS (CHEBI:87468) has part benzo scarlet 4BNS(3−) (CHEBI:87470)
benzo scarlet 4BNS free acid (CHEBI:87469) is conjugate acid of benzo scarlet 4BNS(3−) (CHEBI:87470)
IUPAC Name 
4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
Synonyms  Source
benzo scarlet 4BNS anionChEBI
benzo scarlet 4BNS trianionChEBI