Tridihexethyl , CAS No.60-49-1

CAS: 60-49-1 Cat. No.: T667866 Summenformel: C₂₁H₃₆NO⁺ Molekulargewicht: 318.5

Synonyms

Tridihexethyl | Propethonum | Tridihexethyl ion | Tridihexethyl cation | (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium | CHEBI:9701 | 7HE50A367X | UNII-7HE50A367X | 3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium | Prestwick0_0010

Storage

Room temperature

Specifications

Synonyme

Tridihexethyl | Propethonum | Tridihexethyl ion | Tridihexethyl cation | (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium | CHEBI:9701 | 7HE50A367X | UNII-7HE50A367X | 3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium | Prestwick0_0010

Storage

Room temperature

Produkteigenschaften

• ALogP: 4.8

Namen und Kennungen

• Kanonisches Lächeln: CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O
• IUPAC Name: (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium
• InChIKey: NPRHVSBSZMAEIN-UHFFFAOYSA-N
• INCHI: 1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
• Isomere SMILES: CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O
• Molekulargewicht: 318.5
• Reaxy-Rn: 3911680
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3911680&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Klasse Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Benzene and substituted derivatives Tetraalkylammonium salts Tertiary alcohols 1,3-aminoalcohols Organopnictogen compounds Organic salts Hydrocarbon derivatives Aromatic alcohols Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Monocyclic benzene moiety - Benzenoid - 1,3-aminoalcohol - Tetraalkylammonium salt - Quaternary ammonium salt - Tertiary alcohol - Organic oxygen compound - Alcohol - Aromatic alcohol - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• External Descriptors: tertiary alcohol - quaternary ammonium ion

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 318.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 8
• Exact Mass: 318.28 Da
• Monoisotopic Mass: 318.28 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 1
• Complexity: 318.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 60-49-1, the molecular formula is C21H36NO?, and the molecular weight is 318.5 g/mol. InChIKey NPRHVSBSZMAEIN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.