Evans Blue(314-13-6) IR1
Product NameEvans Blue
CAS314-13-6
Molecular FormulaC34H29N6NaO14S4
Molecular Weight896.86
InChIInChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;
InChIKey ATNOAWAQFYGAOY-GPTZEZBUSA-J
SmilesC12C(O)=C(C=CC1=C(S([O-])(=O)=O)C=C(S([O-])(=O)=O)C=2N)/N=N/C1C=CC(C2C=CC(/N=N/C3C=CC4=C(S([O-])(=O)=O)C=C(S([O-])(=O)=O)C(N)=C4C=3O)=C(C)C=2)=CC=1C.[Na+].[Na+].[Na+].[Na+]
