82557-14-0
5-PHENYL-3-ETHYL-2-(2-METHYL-3-(5-PHENYL-3-ETHYL-2,3-DIHYDRO-BENZOXAZOL-2-YLIDENE)-1-PROPENYL)-BENZOXAZOLIUM ETHYLSULFATE
Name5-PHENYL-3-ETHYL-2-(2-METHYL-3-(5-PHENYL-3-ETHYL-2,3-DIHYDRO-BENZOXAZOL-2-YLIDENE)-1-PROPENYL)-BENZOXAZOLIUM ETHYLSULFATE
FormulaC34 H31 N2 O2 . C2 H5 O4 S
1Identification
【Name】
5-PHENYL-3-ETHYL-2-(2-METHYL-3-(5-PHENYL-3-ETHYL-2,3-DIHYDRO-BENZOXAZOL-2-YLIDENE)-1-PROPENYL)-BENZOXAZOLIUM ETHYLSULFATE
【CAS】
【MDL】
MFCD00143485
【English Synonyms】
【Formula】
C34 H31 N2 O2 . C2 H5 O4 S
【MolWeight】
624.754
【Inchi】
InChI=1S/C34H31N2O2.C2H6O4S/c1-4-35-29-22-27(25-12-8-6-9-13-25)16-18-31(29)37-33(35)20-24(3)21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-14-10-7-11-15-26;1-2-6-7(3,4)5/h6-23H,4-5H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
【InChIKey】
InChIKey=PMKKELNPZHFIDY-UHFFFAOYSA-M
【SMILES】
CC[n+]1c2cc(ccc2oc1/C=C(\C)/C=C\3/N(c4cc(ccc4O3)c5ccccc5)CC)c6ccccc6.CCOS(=O)(=O)[O-]
【MOL File】
5-PHENYL-3-ETHYL-2-(….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:4
XLogP3:7.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-PHENYL-3-ETHYL-2-(2-METHYL-3-(5-PHENYL-3-ETHYL-2,3-DIHYDRO-BENZOXAZOL-2-YLIDENE)-1-PROPENYL)-BENZOXAZOLIUM ETHYLSULFATE.cml