2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid

C25H55NO6P+ — CID 174467444

IUPAC2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCP(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C20H41O5P.C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)25-18-19-26(22,23)24;1-6(2,3)4-5-7/h2-19H2,1H3,(H2,22,23,24);7H,4-5H2,1-3H3/q;+1
InChIKeyGNBSTOLEVWRMGD-UHFFFAOYSA-N
MW496.69 g/mol
LogP5.65
Rot. Bonds21

About 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid

2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid (PubChem CID 174467444) has the molecular formula C25H55NO6P+ and a molecular weight of 496.69 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid
PubChem CID174467444
Molecular FormulaC25H55NO6P+
Molecular Weight496.69 g/mol
Exact Mass496.38
IUPAC Name2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCP(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C20H41O5P.C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)25-18-19-26(22,23)24;1-6(2,3)4-5-7/h2-19H2,1H3,(H2,22,23,24);7H,4-5H2,1-3H3/q;+1
InChIKeyGNBSTOLEVWRMGD-UHFFFAOYSA-N
XLogP5.65
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
2-hydroxyethyl(trimethyl)azanium;(3-hydroxy-2-phosphonooxypropyl) heptadecanoate
CID 174943571
2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
CID 167387721
bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
CID 142652689
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 87165402
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid (CID 174467444) is 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid is CCCCCCCCCCCCCCCCCC(=O)OCCP(=O)(O)O.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid?
The InChIKey is GNBSTOLEVWRMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41O5P.C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)25-18-19-26(22,23)24;1-6(2,3)4-5-7/h2-19H2,1H3,(H2,22,23,24);7H,4-5H2,1-3H3/q;+1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid?
2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid has a molecular weight of 496.69 g/mol, XLogP of 5.65, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid is sourced from PubChem (CID 174467444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).