Stilonium , CAS No.778527-06-3

CAS: 778527-06-3 Cat. No.: S668956 分子式: C₂₂H₃₀NO⁺ 分子量: 324.5 PubChem CID: 5824382

Synonyms

STILONIUM | UNII-4L5V8Z34JM | 4L5V8Z34JM | triethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium | Ethanaminium, N,N,N-triethyl-2-(4-(2-phenylethenyl)phenoxy)- | M.G.-624 | (E)-N,N,N-Triethyl-2-(4-styrylphenoxy)ethanaminium | MLS002172460 | NCGC001632

Storage

Room temperature

Specifications

同義語

STILONIUM | UNII-4L5V8Z34JM | 4L5V8Z34JM | triethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium | Ethanaminium, N,N,N-triethyl-2-(4-(2-phenylethenyl)phenoxy)- | M.G.-624 | (E)-N,N,N-Triethyl-2-(4-styrylphenoxy)ethanaminium | MLS002172460 | NCGC001632

保管条件

Room temperature

製品の性質

• ALogP: 5.3

名前と識別子

• カノニカル・スマイル: CC[N+](CC)(CC)CCOC1=CC=C(C=C1)C=CC2=CC=CC=C2
• IUPAC Name: triethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium
• InChIKey: YIMFXBPXUPTIEJ-OUKQBFOZSA-N
• INCHI: 1S/C22H30NO/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1/b13-12+
• 異性体SMILES: CC[N+](CC)(CC)CCOC1=CC=C(C=C1)/C=C/C2=CC=CC=C2
• PubChem CID: 5824382
• 分子量: 324.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Styrenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Tetraalkylammonium salts Organopnictogen compounds Organic salts Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Phenoxy compound - Phenol ether - Styrene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Tetraalkylammonium salt - Ether - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 324.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 9
• Exact Mass: 324.233 Da
• Monoisotopic Mass: 324.233 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 1
• Complexity: 339.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

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

The CAS Number is 778527-06-3, the molecular formula is C22H30NO?, and the molecular weight is 324.5 g/mol. InChIKey YIMFXBPXUPTIEJ-OUKQBFOZSA-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.