93754-65-5
3-(4-DIETHYLAMINO-2HYDROXY-PHENYL)-5-(4-DIETHYLIMMONIUM-2-HYDROXY-CYCLOHEXA-2,5-DIEN-1-YLIDENE)-1,2-DIOXO-CYCLOPENTEN-4-OLATE
Name3-(4-DIETHYLAMINO-2HYDROXY-PHENYL)-5-(4-DIETHYLIMMONIUM-2-HYDROXY-CYCLOHEXA-2,5-DIEN-1-YLIDENE)-1,2-DIOXO-CYCLOPENTEN-4-OLATE
1Identification
【Name】
3-(4-DIETHYLAMINO-2HYDROXY-PHENYL)-5-(4-DIETHYLIMMONIUM-2-HYDROXY-CYCLOHEXA-2,5-DIEN-1-YLIDENE)-1,2-DIOXO-CYCLOPENTEN-4-OLATE
【CAS】
【MDL】
MFCD00799307
【English Synonyms】
【Formula】
C25 H28 N2 O5
【MolWeight】
436.505
【Inchi】
InChI=1S/C25H28N2O5/c1-5-26(6-2)15-9-11-17(19(28)13-15)21-23(30)22(25(32)24(21)31)18-12-10-16(14-20(18)29)27(7-3)8-4/h9-14H,5-8H2,1-4H3,(H2,28,29,30,31,32)
【InChIKey】
InChIKey=ZLYZTENAHYFTTR-UHFFFAOYSA-N
【SMILES】
CCN(CC)c1ccc(c(c1)O)C2=C(/C(=C/3\C=CC(=[N+](CC)CC)C=C3O)/C(=O)C2=O)[O-]
【MOL File】
3-(4-DIETHYLAMINO-2H….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-(4-DIETHYLAMINO-2HYDROXY-PHENYL)-5-(4-DIETHYLIMMONIUM-2-HYDROXY-CYCLOHEXA-2,5-DIEN-1-YLIDENE)-1,2-DIOXO-CYCLOPENTEN-4-OLATE.cml