Binospirone mesylate (USAN)

Properties Image MNX_ID MNXM44311 reference keggD:D03121 formula C21H30N2O7S global charge 0 mol weight 454.545 InChIKey JXBLEDCYKVWLJI-UHFFFAOYSA-N InChI InChI=1S/C20H26N2O4.CH4O3S/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15;1-5(2,3)4/h1-2,5-6,15,21H,3-4,7-14H2;1H3,(H,2,3,4) SMILES CS(=O)(=O)O.O=C1CC2(CCCC2)CC(=O)N1CCNCC1COC2=C(C=CC=C2)O1 MNX internals InChI (mnx) InChI=1/C20H26N2O4.CH4O3S/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15;1-5(2,3)4/h1-2,5-6,15,21H,3-4,7-14H2;1H3,(H,2,3,4)/t15?; SMILES (mnx) [CH3:27][S:31]([OH:28])(=[O:29])=[O:30].[CH:1]1=[CH:2][CH:6]=[C:17]2[C:16](=[CH:5]1)[O:25][CH2:14][CH:15]([CH2:13][NH:21][CH2:9][CH2:10][N:22]1[C:18](=[O:23])[CH2:11][C:20]3([CH2:7][CH2:3][CH2:4][CH2:8]3)[CH2:12][C:19]1=[O:24])[O:26]2

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0