Dimethyl-bis(2-octadecanoyloxyethyl)azanium
PubChem CID
105819
Structure
Molecular Formula
Synonyms
- SCHEMBL1056065
- DTXSID60860844
- Diethyl ester dialkyl dimethyl ammonium compound C18:18 (deeDADMAC C18:C18)
Molecular Weight
667.1 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-08-08
- Modify:2024-12-14
Description
Bis[2-(stearoyloxy)ethyl]dimethylaminium has been reported in Aspergillus quadrilineatus with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
dimethyl-bis(2-octadecanoyloxyethyl)azanium
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C42H84NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-40H2,1-4H3/q+1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
UUBKGJHHVMRJDS-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C42H84NO4+
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
667.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
16.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
40
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
666.64003516 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
666.64003516 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
52.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
611
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=UUBKGJHHVMRJDS-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- EPA DSSToxDiethyl ester dialkyl dimethyl ammonium compound C18:18 (deeDADMAC C18:C18)https://comptox.epa.gov/dashboard/DTXSID60860844CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Bis[2-(stearoyloxy)ethyl]dimethylaminiumhttps://www.wikidata.org/wiki/Q105279226LOTUS Treehttps://lotus.naturalproducts.net/
- Wikidatadimethylbis[2-(octadecanoyloxy)ethyl]azaniumhttps://www.wikidata.org/wiki/Q105279226
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 395856400https://pubchem.ncbi.nlm.nih.gov/substance/395856400
CONTENTS