BENZOPURPURIN 4B(992-59-6) IR1
Product NameBENZOPURPURIN 4B
CAS992-59-6
Molecular FormulaC34H29N6NaO6S2
Molecular Weight704.75
InChIInChI=1S/C34H28N6O6S2.2Na/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36;;/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b39-37+,40-38+;;
InChIKey SUXCALIDMIIJCK-DVDDBBOFSA-L
SmilesC12C=CC=CC1=C(N)C(/N=N/C1C=CC(C3C=CC(/N=N/C4=CC(=C5C=CC=CC5=C4N)S([O-])(=O)=O)=C(C)C=3)=CC=1C)=CC=2S([O-])(=O)=O.[Na+].[Na+]
