clemastine fumarate

Properties Image MNX_ID MNXM1105001 reference chebi:3739 formula C25H30ClNO5 global charge 0 mol weight 459.97 InChIKey PMGQWSIVQFOFOQ-YKVZVUFRSA-N InChI InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1 SMILES CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1.O=C(O)/C=C/C(=O)O MNX internals InChI (mnx) InChI=1/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1 SMILES (mnx) [CH3:1][C@@:21]([C:17]1=[CH:7][CH:4]=[CH:3][CH:5]=[CH:8]1)([C:18]1=[CH:11][CH:13]=[C:19]([Cl:22])[CH:12]=[CH:10]1)[O:24][CH2:16][CH2:14][C@H:20]1[CH2:9][CH2:6][CH2:15][N:23]1[CH3:2].[CH:25](=[CH:26]/[C:28](=[O:31])[OH:32])\[C:27](=[O:29])[OH:30]

Parent-child relations graph

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