Flupentixol Decanoate , CAS No.30909-51-4

CAS: 30909-51-4 Cat. No.: F997251 EC Number: 250-385-6 PubChem CID: 6434100

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCCC(=O)OCCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
• IUPAC Name: 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl decanoate
• InChIKey: UIKWDDSLMBHIFT-UVHMKAGCSA-N
• INCHI: 1S/C33H43F3N2O2S/c1-2-3-4-5-6-7-8-15-32(39)40-24-23-38-21-19-37(20-22-38)18-11-13-27-28-12-9-10-14-30(28)41-31-17-16-26(25-29(27)31)33(34,35)36/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13+
• Isomeric SMILES: CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C/2\C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
• Alternate CAS: 30909-51-4,201213-08-3
• PubChem CID: 6434100
• MeSH Entry Terms: Depixol;flupenthixol decanoate;flupenthixol decanoate, (Z)-isomer;flupentixol decanoate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthenes
• Alternative Parents: Diarylthioethers N-alkylpiperazines Fatty acid esters Benzenoids Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthene - Diarylthioether - Aryl thioether - Fatty acid ester - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Fatty acyl - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Azacycle - Thioether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Alkyl fluoride - Organooxygen compound - Alkyl halide - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 588.800 g/mol
• XLogP3: 9.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 15
• Exact Mass: 588.3 Da
• Monoisotopic Mass: 588.3 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 815.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1