287194-09-6
2-(2-(2-CHLORO-3-(2-(1-METHYLQUINOLIDINE-2-YLIDENE)ETHYLIDENE)CYCLOHEX-1-ENYL)VINYL)-1-METHYLQUINOLINIUM 4-METHYLBENZENESULFONATE
Name2-(2-(2-CHLORO-3-(2-(1-METHYLQUINOLIDINE-2-YLIDENE)ETHYLIDENE)CYCLOHEX-1-ENYL)VINYL)-1-METHYLQUINOLINIUM 4-METHYLBENZENESULFONATE
FormulaC30 H30 Cl N2 . C7 H7 O3 S
1Identification
【Name】
2-(2-(2-CHLORO-3-(2-(1-METHYLQUINOLIDINE-2-YLIDENE)ETHYLIDENE)CYCLOHEX-1-ENYL)VINYL)-1-METHYLQUINOLINIUM 4-METHYLBENZENESULFONATE
【CAS】
【MDL】
MFCD03093210
【English Synonyms】
【Formula】
C30 H30 Cl N2 . C7 H7 O3 S
【MolWeight】
625.229
【Inchi】
InChI=1S/C30H30ClN2.C7H8O3S/c1-32-26(18-14-22-8-3-5-12-28(22)32)20-16-24-10-7-11-25(30(24)31)17-21-27-19-15-23-9-4-6-13-29(23)33(27)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,8-9,12-14,16-18,20-21H,7,10-11,15,19H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
【InChIKey】
InChIKey=JFQCKSFLYYRFAB-UHFFFAOYSA-M
【SMILES】
Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1c(ccc2c1cccc2)/C=C/C3=C(/C(=C/C=C/4\CCc5ccccc5N4C)/CCC3)Cl
【MOL File】
2-(2-(2-CHLORO-3-(2-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:2
XLogP3:7.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-(2-(2-CHLORO-3-(2-(1-METHYLQUINOLIDINE-2-YLIDENE)ETHYLIDENE)CYCLOHEX-1-ENYL)VINYL)-1-METHYLQUINOLINIUM 4-METHYLBENZENESULFONATE.cml