almitrine dimesylate

Properties Image MNX_ID MNXM102487 reference chebi:53779 formula C28H37F2N7O6S2 global charge 0 mol weight 669.777 InChIKey MRDBGMJEPGXQHJ-UHFFFAOYSA-N InChI InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4) SMILES C=CCNC1=NC(NCC=C)=NC(N2CCN(C(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2)=N1.CS(=O)(=O)O.CS(=O)(=O)O MNX internals InChI (mnx) InChI=1/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4) SMILES (mnx) [CH2:1]=[CH:3][CH2:13][N:29]=[C:24]1[NH:31][C:25](=[N:30][CH2:14][CH:4]=[CH2:2])[NH:33][C:26]([N:35]2[CH2:17][CH2:15][N:34]([CH:23]([C:19]3=[CH:6][CH:10]=[C:21]([F:27])[CH:9]=[CH:5]3)[C:20]3=[CH:8][CH:12]=[C:22]([F:28])[CH:11]=[CH:7]3)[CH2:16][CH2:18]2)=[N:32]1.[CH3:36][S:40]([OH:37])(=[O:38])=[O:39].[CH3:41][S:45]([OH:42])(=[O:43])=[O:44]

Parent-child relations graph

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