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Orange B

PropertiesImage
MNX_IDMNXM1129201 Image of MNXM1129201
referencechebi:171726
formulaC22H16N4Na2O9S2
global charge0
mol weight590.503
InChIKeyCWEKGCILYDRKNV-KPOOZVEVSA-L
InChIInChI=1S/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17;;/h3-12,25H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b24-23+;;
SMILESCCOC(=O)C1=C(/N=N/C2=C3C=CC=CC3=C(S(=O)(=O)[O-])C=C2)C(=O)N(C2=CC=C(S(=O)(=O)[O-])C=C2)N1.[Na+].[Na+]
MNX internals
InChI (mnx)InChI=1/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17;;/h3-12,25H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/b24-23+;; Image of MNXM1129201
SMILES (mnx)[CH3:1][CH2:2][O:35][C:22]([C:20]1=[C:19](/[N:24]=[N:23]/[C:17]2=[CH:11][CH:12]=[C:18]([S:37]([OH:32])(=[O:33])=[O:34])[C:16]3=[CH:6][CH:4]=[CH:3][CH:5]=[C:15]32)[C:21](=[O:27])[N:26]([C:13]2=[CH:8][CH:10]=[C:14]([S:36]([OH:29])(=[O:30])=[O:31])[CH:9]=[CH:7]2)[NH:25]1)=[O:28].[Na+:38].[Na+:39]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:171726
chebi:171726
CWEKGCILYDRKNV-KPOOZVEVSA-L 		Orange B
disodium;4-[[5-ethoxycarbonyl-3-oxo-2-(4-sulonatophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulonate