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Chemistry

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Also known as: Mls002154089, Nsc329015, Nsc-329015, Smr001233397, Clopenthixol dihydrochloride, Chlorpenthixol dihydrochloride
Molecular Formula
C22H26Cl2N2OS
Molecular Weight
437.4  g/mol
InChI Key
BUVIOIVVDWLSMQ-CVIBNLPVSA-N

Zuclopenthixol Hydrochloride
1 2D Structure

Zuclopenthixol Hydrochloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;hydrochloride
2.1.2 InChI
InChI=1S/C22H25ClN2OS.ClH/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;1H/b18-5-;
2.1.3 InChI Key
BUVIOIVVDWLSMQ-CVIBNLPVSA-N
2.1.4 Canonical SMILES
C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl
2.1.5 Isomeric SMILES
C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Mls002154089

2. Nsc329015

3. Nsc-329015

4. Smr001233397

5. Clopenthixol Dihydrochloride

6. Chlorpenthixol Dihydrochloride

7. Fda 0199

8. Nsc64087

9. Nsc-64087

10. W 2304

11. Schembl1230995

12. Chembl1437855

13. Hms1571g17

14. 4-[3-(2-chlorothioxanthen-9-ylidene)propyl]-1-piperazineethanol Dihydrochloride

15. Sr-01000838824

16. Sr-01000838824-2

2.3 Create Date
2008-12-16
3 Chemical and Physical Properties
Molecular Weight 437.4 g/mol
Molecular Formula C22H26Cl2N2OS
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass436.1142900 g/mol
Monoisotopic Mass436.1142900 g/mol
Topological Polar Surface Area52 Ų
Heavy Atom Count28
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

API Reference Price

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05-Oct-2021
30-Sep-2024
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