1937-34-4
DIRECT RED 79
FormulaC37 H28 N6 O17 S4 . 4 Na
1Identification
【Name】
DIRECT RED 79
【CAS】
【MDL】
MFCD00137524
【English Synonyms】
【Formula】
C37 H28 N6 O17 S4 . 4 Na
【MolWeight】
1048.88
【Inchi】
InChI=1S/C37H32N6O17S4.4Na/c1-17-5-27(33(59-3)15-25(17)40-42-29-11-21(61(47,48)49)7-19-9-23(63(53,54)55)13-31(44)35(19)29)38-37(46)39-28-6-18(2)26(16-34(28)60-4)41-43-30-12-22(62(50,51)52)8-20-10-24(64(56,57)58)14-32(45)36(20)30;;;;/h5-16,44-45H,1-4H3,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4/b42-40+,43-41+;;;;
【InChIKey】
InChIKey=WNQPPENQFWLADQ-INRNMLHDSA-J
【SMILES】
Cc1cc(c(cc1/N=N/c2cc(cc3c2c(cc(c3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])OC)NC(=O)Nc4cc(c(cc4OC)/N=N/c5cc(cc6c5c(cc(c6)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:23
XLogP3:3.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
DIRECT RED 79.cml