Octafonium chloride , CAS No.15687-40-8

CAS: 15687-40-8 Cat. No.: O356173 Peso molecular: 432.08 PubChem CID: 9824093

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC[N+](CC)(CCOC1=CC=C(C=C1)CC(C)(C)CC(C)C)CC2=CC=CC=C2.[Cl-]
• IUPAC Name: benzyl-diethyl-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethyl]azanium;chloride
• InChIKey: QJHSDBWTZFWIGQ-UHFFFAOYSA-M
• INCHI: 1S/C27H42NO.ClH/c1-7-28(8-2,22-25-12-10-9-11-13-25)18-19-29-26-16-14-24(15-17-26)21-27(5,6)20-23(3)4;/h9-17,23H,7-8,18-22H2,1-6H3;1H/q+1;/p-1
• Isómeros SMILES: CC[N+](CC)(CCOC1=CC=C(C=C1)CC(C)(C)CC(C)C)CC2=CC=CC=C2.[Cl-]
• PubChem CID: 9824093
• Peso molecular: 432.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Cholines Aralkylamines Alkyl aryl ethers Tetraalkylammonium salts Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Choline - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Ether - Organic salt - Organic chloride salt - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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: 432.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 431.295 Da
• Monoisotopic Mass: 431.295 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 426.000
• 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: 2

XLogP3