68109-69-3
DIRECT YELLOW 34
FormulaC37 H28 N6 O15 S4 . 4 Na
1Identification
【Name】
DIRECT YELLOW 34
【CAS】
【MDL】
MFCD00071896
【English Synonyms】
【Formula】
C37 H28 N6 O15 S4 . 4 Na
【MolWeight】
1016.88
【Inchi】
InChI=1S/C37H32N6O15S4.4Na/c1-19-11-29(31(57-3)17-27(19)42-40-21-13-25-23(35(15-21)61(51,52)53)7-5-9-33(25)59(45,46)47)38-37(44)39-30-12-20(2)28(18-32(30)58-4)43-41-22-14-26-24(36(16-22)62(54,55)56)8-6-10-34(26)60(48,49)50;;;;/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b42-40+,43-41+;;;;
【InChIKey】
InChIKey=JQRFOMXXFJIGMQ-INRNMLHDSA-J
【SMILES】
Cc1cc(c(cc1/N=N/c2cc3c(cccc3S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])OC)NC(=O)Nc4cc(c(cc4OC)/N=N/c5cc6c(cccc6S(=O)(=O)[O-])c(c5)S(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:21
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
DIRECT YELLOW 34.cml