624-43-1 Purity
96%
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Specification
The molecular formula is C22H27Cl3N2OS.
The synonyms are beta-Clopenthixol HCl, 2-(4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethanol dihydrochloride, trans-Clopenthixol hydrochloride, beta-Clopenthixol dihydrochloride, trans-Clopenthixol dihydrochloride, Clopenthixol dihydrochloride, trans, Ciatyl dihydrochloride, (E)-4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol dihydrochloride, and more.
The IUPAC name is 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride.
The InChI is InChI=1S/C22H25ClN2OS.2ClH/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26;;/h1-2,4-8,16,26H,3,9-15H2;2*1H/b18-5+;;.
The InChIKey is LPWNZMIBFHMYMX-MONHGIHASA-N.
The canonical SMILES is C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl.Cl.
The CAS number is 58045-22-0.
The molecular weight is 473.9 g/mol.
There are 3 hydrogen bond donor counts.
There are 4 hydrogen bond acceptor counts.