Octadecanoic acid, (octadecylimino)di-2,1-ethanediyl ester
PubChem CID
54459451
Structure
Molecular Formula
Synonyms
- Anstex SA 300F
- 94945-28-5
- UNII-X0S2P50TYC
- X0S2P50TYC
- Octadecanoic acid, (octadecylimino)di-2,1-ethanediyl ester
Molecular Weight
890.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2011-12-04
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C58H115NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(53-55-62-57(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-56-63-58(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-56H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
XAOVLTFSYJGGBC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C58H115NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- Anstex SA 300F
- 94945-28-5
- UNII-X0S2P50TYC
- X0S2P50TYC
- Octadecanoic acid, (octadecylimino)di-2,1-ethanediyl ester
- Octadecanoic acid, 1,1'-((octadecylimino)di-2,1-ethanediyl) ester
- 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate
- (OCTADECYLIMINO)DIETHYLENE DISTEARATE
- XAOVLTFSYJGGBC-UHFFFAOYSA-N
- DTXSID401200207
- Q27293236
- (octadecylimino)di-2,1-ethanediyl esteroctadecanoic acid
- Octadecanoic acid,(octadecylimino)di-2,1-ethanediyl ester
- 1,1a(2)-[(Octadecylimino)di-2,1-ethanediyl] dioctadecanoate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
890.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
25.7
Reference
Computed by XLogP3 3.0 (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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
57
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
889.88261115 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
889.88261115 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
55.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
63
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
827
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
1
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XAOVLTFSYJGGBC-UHFFFAOYSA-N
- 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/4.0/1,1′-[(Octadecylimino)di-2,1-ethanediyl] dioctadecanoatehttps://commonchemistry.cas.org/detail?cas_rn=94945-28-5
- ChemIDplusOctadecanoic acid, (octadecylimino)di-2,1-ethanediyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0094945285ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1,1'-[(Octadecylimino)di-2,1-ethanediyl] dioctadecanoatehttps://comptox.epa.gov/dashboard/DTXSID401200207CompTox 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#linkingOCTADECANOIC ACID, (OCTADECYLIMINO)DI-2,1-ETHANEDIYL ESTERhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/X0S2P50TYC
- NLM RxNorm TerminologyLICENSEThe RxNorm Terminology is created by the National Library of Medicine (NLM) and is in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from NLM. Credit to the U.S. National Library of Medicine as the source is appreciated but not required. The full RxNorm dataset requires a free license.https://www.nlm.nih.gov/research/umls/rxnorm/docs/termsofservice.htmloctadecanoic acid, (octadecylimino)di-2,1-ethanediyl esterhttps://rxnav.nlm.nih.gov/id/rxnorm/2373439
- Wikidata(octadecylimino)di-2,1-ethanediyl esteroctadecanoic acidhttps://www.wikidata.org/wiki/Q27293236
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388777889https://pubchem.ncbi.nlm.nih.gov/substance/388777889
CONTENTS