Fluphenazine decanoate N-1-oxide - ≥98% , CAS No.76013-31-5

CAS: 76013-31-5 Cat. No.: F946215 Peso molecular: 607.77 PubChem CID: 3059030

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCC(=O)OCCN1CC[N+](CC1)(CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)[O-]
• IUPAC Name: 2-[4-oxido-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-4-ium-1-yl]ethyl decanoate
• InChIKey: XGHOSDRUMJXXSM-UHFFFAOYSA-N
• INCHI: 1S/C32H44F3N3O3S/c1-2-3-4-5-6-7-8-14-31(39)41-24-20-36-18-22-38(40,23-19-36)21-11-17-37-27-12-9-10-13-29(27)42-30-16-15-26(25-28(30)37)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
• Isómeros SMILES: CCCCCCCCCC(=O)OCCN1CC[N+](CC1)(CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)[O-]
• PubChem CID: 3059030
• Peso molecular: 607.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers N-alkylpiperazines Fatty acid esters 1,4-thiazines Benzenoids Trialkyl amine oxides Trialkylamines Amino acids and derivatives Carboxylic acid esters Trisubstituted amine oxides and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Alkyl fluorides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Aryl thioether - Tertiary aliphatic/aromatic amine - Fatty acid ester - N-alkylpiperazine - Para-thiazine - 1,4-diazinane - Piperazine - Fatty acyl - Benzenoid - Trialkyl amine oxide - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Trisubstituted n-oxide - N-oxide - Azacycle - Thioether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl halide - Organic salt - Organofluoride - Organohalogen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Alkyl fluoride - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 607.800 g/mol
• XLogP3: 8.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 16
• Exact Mass: 607.306 Da
• Monoisotopic Mass: 607.306 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 812.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1