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Alpha-Clopenthixol dihydrochloride

CAT: 0931-T68963-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T68963-01Size:25 mg
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CAS Number
633-59-0
Target
Others
Related Pathways
Others
Bioactivity
Alpha-Clopenthixol dihydrochloride is a thioxanthene with therapeutic actions similar to the phenothiazine antipsychotics. It is an antagonist at D1 and D2 dopamine receptors.
Smiles
Cl.Cl.OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc23)CC1
Molecular Formula
C22H27Cl3N2OS
Molecular Weight
473.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Clopenthixol dihydrochloride
CAS Number633-59-0
PubChem CID12453
IUPAC Name2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
Molecular FormulaC22H27Cl3N2OS
Molecular Weight473.9
Topological Polar Surface Area52
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity509
SMILES
C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl.Cl
InChI
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
InChIKey
LPWNZMIBFHMYMX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Clopenthixol dihydrochloride
CAS: 633-59-0
CID: 12453
Formula: C22H27Cl3N2OS
MW: 473.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight473.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass472.090968
Monoisotopic Mass472.090968
Topological Polar Surface Area52 Ų
Heavy Atom Count29
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes