1-hexadecyl-3-methylimidazol-3-ium,hexafluorophosphate - ≥98% , CAS No.219947-95-2

CAS: 219947-95-2 Cat. No.: H303072 Molecular Weight: 452.5 EC Number: 801-433-5 PubChem CID: 50878565

GRADE & PURITY ≥98%

Synonyms

AKOS005145894 | DTXCID8029105 | SY113722 | Tox21_202646 | D80528 | CAS-219947-95-2 | 1-Hexadecyl-3-methylimidazolium hexafluorophosphate | 1-Hexadecyl-3-methyl-3-imidazolium Hexafluorophosphate | AKOS030228353 | Q-102687 | NCGC00260194-01 | 1-Hexadecyl-3-

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

AKOS005145894 | DTXCID8029105 | SY113722 | Tox21_202646 | D80528 | CAS-219947-95-2 | 1-Hexadecyl-3-methylimidazolium hexafluorophosphate | 1-Hexadecyl-3-methyl-3-imidazolium Hexafluorophosphate | AKOS030228353 | Q-102687 | NCGC00260194-01 | 1-Hexadecyl-3-

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201449
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201449
• Canonical Smiles: CCCCCCCCCCCCCCCCN1C=C[N+](=C1)C.F[P-](F)(F)(F)(F)F
• IUPAC Name: 1-hexadecyl-3-methylimidazol-3-ium;hexafluorophosphate
• InChIKey: DJNNUHQUSQWCRM-UHFFFAOYSA-N
• INCHI: 1S/C20H39N2.F6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-7(2,3,4,5)6/h18-20H,3-17H2,1-2H3;/q+1;-1
• Isomeric SMILES: CCCCCCCCCCCCCCCCN1C=C[N+](=C1)C.F[P-](F)(F)(F)(F)F
• PubChem CID: 50878565
• Molecular Weight: 452.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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)

Nakaseomyces glabratus (9108 Activities)

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

Candida parapsilosis (8521 Activities)

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Candida tropicalis (8381 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 452.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 15
• Exact Mass: 452.276 Da
• Monoisotopic Mass: 452.276 Da
• Topological Polar Surface Area: 8.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 292.000
• 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

References

1. Wang Mengge, Chen Xiaofeng, Wang Zhigang, Li Ming.  (2025)  Confirmation of radicals auto-generated in [Bmim][PF6]/[C16mim][PF6]/water reverse micelles and the radical quantification based on the 1,1-diphenyl-2-picrylhydrazine (DPPHH) spectroscopic probe.  ANALYTICAL SCIENCES,      [PMID:40113732] [10.1007/s44211-025-00744-6]