CHEBI:82302 - CI Acid red 114

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ChEBI Name CI Acid red 114
ChEBI ID CHEBI:82302
Stars This entity has been manually annotated by a third party.
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Formula C37H28N4Na2O10S3
Net Charge 0
Average Mass 830.81400
Monoisotopic Mass 830.07630
InChI InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38+,41-40-;;
InChIKey HNBQFKZSMFFZQY-WDINFOTDSA-L
SMILES [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)\N=N\c1ccc(cc1C)-c1ccc(\N=N/c2c(O)ccc3cc(cc(c23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1
ChEBI Ontology
Outgoing CI Acid red 114 (CHEBI:82302) is a organic molecular entity (CHEBI:50860)
Manual Xref Database
C19209 KEGG COMPOUND
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Registry Number Type Source
6459-94-5 CAS Registry Number KEGG COMPOUND