Tiemonium methylsulfate

Properties Image MNX_ID MNXM161630 reference keggD:D08595 formula C19H27NO6S2 global charge 0 mol weight 429.56 InChIKey JPOKDEDHVLJMIJ-UHFFFAOYSA-M InChI InChI=1S/C18H24NO2S.CH4O4S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16;1-5-6(2,3)4/h2-8,15,20H,9-14H2,1H3;1H3,(H,2,3,4)/q+1;/p-1 SMILES COS(=O)(=O)[O-].C[N+]1(CCC(O)(C2=CC=CC=C2)C2=CC=CS2)CCOCC1 MNX internals InChI (mnx) InChI=1/C18H24NO2S.CH4O4S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16;1-5-6(2,3)4/h2-8,15,20H,9-14H2,1H3;1H3,(H,2,3,4)/q+1;/t18?; SMILES (mnx) [CH3:1][N+:19]1([CH2:10][CH2:9][C:18]([C:16]2=[CH:6][CH:3]=[CH:2][CH:4]=[CH:7]2)([C:17]2=[CH:8][CH:5]=[CH:15][S:22]2)[OH:20])[CH2:11][CH2:13][O:21][CH2:14][CH2:12]1.[CH3:23][O:27][S:28]([OH:24])(=[O:25])=[O:26]

Parent-child relations graph

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