Trimethylcetylammonium pentachlorophenate
PubChem CID
6903
Structure
Molecular Formula
Synonyms
- Trimethylcetylammonium pentachlorophenate
- 87-76-3
- Trimethylcetylammonium pentachlorophenate [JAN]
- cetrimonium pentachlorophenoxide
- 38FD6R5F3N
Molecular Weight
549.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Component Compounds
Dates
- Create:2005-06-24
- Modify:2025-01-25
Description
Trimethylcetylammonium pentachlorophenate is a quaternary ammonium salt.
Chemical Structure Depiction
Conformer generation is disallowed since mixture or salt
hexadecyl(trimethyl)azanium;2,3,4,5,6-pentachlorophenolate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C19H42N.C6HCl5O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-1-2(8)4(10)6(12)5(11)3(1)9/h5-19H2,1-4H3;12H/q+1;/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
FDODMJVLXHAZON-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCC[N+](C)(C)C.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C25H42Cl5NO
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- Trimethylcetylammonium pentachlorophenate
- 87-76-3
- Trimethylcetylammonium pentachlorophenate [JAN]
- cetrimonium pentachlorophenoxide
- 38FD6R5F3N
- hexadecyl(trimethyl)azanium;2,3,4,5,6-pentachlorophenolate
- Hexadecyltrimethylammonium pentachlorophenoxide
- 1-Hexadecanaminium, N,N,N-trimethyl-, salt with pentachlorophenol (1:1)
- Trimethylcetylammonium pentachlorophenate (JAN)
- UNII-38FD6R5F3N
- Cetrimonium pentachlorophenete
- SCHEMBL887849
- CHEBI:32263
- DTXSID80236042
- CETRIMONIUM PENTACHLOROPHENATE
- N,N,N-Trimethyl-1-hexadecanaminium salt with pentachlorophenol (1:1)
- D01556
- CETRIMONIUM PENTACHLOROPHENOXIDE [WHO-DD]
- Q27256781
- 1-HEXADECANAMINIUM, N,N,N-TRIMETHYL-, SALT WITH 2,3,4,5,6-PENTACHLOROPHENOL (1:1
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
549.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
549.167953 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
547.170903 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
23.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
331
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Grifolin (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=FDODMJVLXHAZON-UHFFFAOYSA-M
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1-Hexadecanaminium, N,N,N-trimethyl-, salt with 2,3,4,5,6-pentachlorophenol (1:1)https://commonchemistry.cas.org/detail?cas_rn=87-76-3
- ChemIDplusTrimethylcetylammonium pentachlorophenate [JAN]https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000087763ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxTrimethylcetylammonium pentachlorophenatehttps://comptox.epa.gov/dashboard/DTXSID80236042CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingCETRIMONIUM PENTACHLOROPHENOXIDEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/38FD6R5F3N
- ChEBITrimethylcetylammonium pentachlorophenatehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32263
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlRisk category of Japanese OTC drugshttp://www.genome.jp/kegg-bin/get_htext?br08312.kegClassification of Japanese OTC drugshttp://www.genome.jp/kegg-bin/get_htext?br08313.keg
- Wikidatacetrimonium pentachlorophenoxidehttps://www.wikidata.org/wiki/Q27256781
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 387530673https://pubchem.ncbi.nlm.nih.gov/substance/387530673
- NCBI
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