7198-99-4
SIRIUS SUPRA RED VIOLET B
NameSIRIUS SUPRA RED VIOLET B
FormulaC35 H26 N8 O17 S4 . 4 Na
1Identification
【Name】
SIRIUS SUPRA RED VIOLET B
【CAS】
【MDL】
MFCD01320641
【English Synonyms】
【Formula】
C35 H26 N8 O17 S4 . 4 Na
【MolWeight】
1050.85
【Inchi】
InChI=1S/C35H30N8O17S4.4Na/c1-59-27-11-23(40-42-33-19(36)5-3-15-7-17(61(47,48)49)9-25(44)31(15)33)29(63(53,54)55)13-21(27)38-35(46)39-22-14-30(64(56,57)58)24(12-28(22)60-2)41-43-34-20(37)6-4-16-8-18(62(50,51)52)10-26(45)32(16)34;;;;/h3-14,44-45H,36-37H2,1-2H3,(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=HGCRJUQZZYKGLA-INRNMLHDSA-J
【SMILES】
COc1cc(c(cc1NC(=O)Nc2cc(c(cc2OC)/N=N/c3c(ccc4c3c(cc(c4)S(=O)(=O)[O-])O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])/N=N/c5c(ccc6c5c(cc(c6)S(=O)(=O)[O-])O)N.[Na+].[Na+].[Na+].[Na+]
【MOL File】
SIRIUS SUPRA RED VIO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:6
H bond acceptor:25
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
SIRIUS SUPRA RED VIOLET B.cml