Benzalkonium , Cell membrane disrupting agent, CAS No.47309-59-1, Cell membrane disrupting agent

CAS: 47309-59-1 Cat. No.: B670913 Molecular Weight: 318.6

Synonyms

Benzalkonium | KBio3_002694 | Spectrum5_001097 | Benzalkonium ion | NCGC00178214-01 | CHEMBL1187417 | N-Benzyl-N,N-dimethyltridecan-1-aminium | VVZBFOKBSDGVGZ-UHFFFAOYSA-N | KBioSS_001922 | Spectrum2_001566 | SBI-0051833.P002 | KBio2_004490 | Benzyldimeth

Storage

Room temperature

Specifications

Synonyms

Benzalkonium | KBio3_002694 | Spectrum5_001097 | Benzalkonium ion | NCGC00178214-01 | CHEMBL1187417 | N-Benzyl-N, N-dimethyltridecan-1-aminium | VVZBFOKBSDGVGZ-UHFFFAOYSA-N | KBioSS_001922 | Spectrum2_001566 | SBI-0051833.P002 | KBio2_004490 | Benzyldimeth

Storage

Room temperature

Action Type

DISRUPTING AGENT

Mechanism of action

Cell membrane disrupting agent

Product Properties

• ALogP: 7.9

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
• IUPAC Name: benzyl-dimethyl-tridecylazanium
• InChIKey: VVZBFOKBSDGVGZ-UHFFFAOYSA-N
• INCHI: 1S/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1
• Isomeric SMILES: CCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
• Molecular Weight: 318.6
• Reaxy-Rn: 3977058
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3977058&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Tetraalkylammonium salts Organopnictogen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Amine - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 318.600 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 14
• Exact Mass: 318.316 Da
• Monoisotopic Mass: 318.316 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 1
• Complexity: 253.000
• 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