2'-(Trimethylammonio)ethyl-4-(hexadecyloxy)-3-methoxybutane phosphonate
PubChem CID
132761
Structure
Molecular Formula
Synonyms
- 2-Taehm
- 146388-20-7
- 2'-(Trimethylammonio)ethyl-4-(hexadecyloxy)-3-methoxybutane phosphonate
- Ethanaminium, 2-(((4-(hexadecyloxy)-3-methoxybutyl)hydroxyphosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt, (S)-
- CHEMBL103321
Molecular Weight
493.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
- Create:2005-08-08
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
[(3S)-4-hexadecoxy-3-methoxybutyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C26H56NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-25-26(30-5)20-24-33(28,29)32-23-21-27(2,3)4/h26H,6-25H2,1-5H3/t26-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
SRRWPKYVRSHESX-SANMLTNESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCOC[C@H](CCP(=O)([O-])OCC[N+](C)(C)C)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C26H56NO5P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
146388-20-7
- 2'-(trimethylammonio)ethyl-4-(hexadecyloxy)-3-methoxybutane phosphonate
- 2-TAEHM
- 2-Taehm
- 146388-20-7
- 2'-(Trimethylammonio)ethyl-4-(hexadecyloxy)-3-methoxybutane phosphonate
- Ethanaminium, 2-(((4-(hexadecyloxy)-3-methoxybutyl)hydroxyphosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt, (S)-
- CHEMBL103321
- DTXSID50932827
- [(3S)-4-hexadecoxy-3-methoxybutyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
- 2-(Trimethylazaniumyl)ethyl [4-(hexadecyloxy)-3-methoxybutyl]phosphonate
- 2/'-(trimethylammonio)ethyl-4-(hexadecyloxy)-3-methoxybutane phosphonate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
493.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.8
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
25
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
493.38961088 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
493.38961088 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
67.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
462
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
1
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.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- ChemIDplus2'-(Trimethylammonio)ethyl-4-(hexadecyloxy)-3-methoxybutane phosphonatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0146388207ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2-(Trimethylazaniumyl)ethyl [4-(hexadecyloxy)-3-methoxybutyl]phosphonatehttps://comptox.epa.gov/dashboard/DTXSID50932827CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata2-(Trimethylazaniumyl)ethyl [4-(hexadecyloxy)-3-methoxybutyl]phosphonatehttps://www.wikidata.org/wiki/Q82908582
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html2'-(trimethylammonio)ethyl-4-(hexadecyloxy)-3-methoxybutane phosphonatehttps://www.ncbi.nlm.nih.gov/mesh/67079294
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS