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ACTIVE PHARMA INGREDIENTS

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2 Canada
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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

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 Formula	C₂₂H₂₆Cl₂N₂OS
Molecular Weight	437.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	436.1142900 g/mol
Monoisotopic Mass	436.1142900 g/mol
Topological Polar Surface Area	52 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	509
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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API Reference Price

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