93754-63-3
3-(4-DIMETHYLAMINO-2-HYDROXY-PHENYL)-5-(4-DIMETHYLIMMONIUM-2-HYDROXY-CYCLOHEXA-2,5-DIEN-1-YLIDENE)-1,2-DIOXO-CYCLOPENTEN-4-OLATE
Name3-(4-DIMETHYLAMINO-2-HYDROXY-PHENYL)-5-(4-DIMETHYLIMMONIUM-2-HYDROXY-CYCLOHEXA-2,5-DIEN-1-YLIDENE)-1,2-DIOXO-CYCLOPENTEN-4-OLATE
1Identification
【Name】
3-(4-DIMETHYLAMINO-2-HYDROXY-PHENYL)-5-(4-DIMETHYLIMMONIUM-2-HYDROXY-CYCLOHEXA-2,5-DIEN-1-YLIDENE)-1,2-DIOXO-CYCLOPENTEN-4-OLATE
【CAS】
【MDL】
MFCD00799306
【English Synonyms】
【Formula】
C21 H20 N2 O5
【MolWeight】
380.398
【Inchi】
InChI=1S/C21H20N2O5/c1-22(2)11-5-7-13(15(24)9-11)17-19(26)18(21(28)20(17)27)14-8-6-12(23(3)4)10-16(14)25/h5-10H,1-4H3,(H2,24,25,26,27,28)
【InChIKey】
InChIKey=IPDQJFZFBSEZFO-UHFFFAOYSA-N
【SMILES】
CN(C)c1ccc(c(c1)O)C2=C(/C(=C/3\C=CC(=[N+](C)C)C=C3O)/C(=O)C2=O)[O-]
【MOL File】
3-(4-DIMETHYLAMINO-2….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-(4-DIMETHYLAMINO-2-HYDROXY-PHENYL)-5-(4-DIMETHYLIMMONIUM-2-HYDROXY-CYCLOHEXA-2,5-DIEN-1-YLIDENE)-1,2-DIOXO-CYCLOPENTEN-4-OLATE.cml