2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

C23H49NO6P+ — CID 18436579

IUPAC2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H48NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)28-21-22-30-31(26,27)29-20-19-24(2,3)4/h5-22H2,1-4H3/p+1
InChIKeyYYLJRQSTWZBOHJ-UHFFFAOYSA-O
MW466.62 g/mol
LogP5.85
Rot. Bonds22

About 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 18436579) has the molecular formula C23H49NO6P+ and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID18436579
Molecular FormulaC23H49NO6P+
Molecular Weight466.62 g/mol
Exact Mass466.33
IUPAC Name2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H48NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)28-21-22-30-31(26,27)29-20-19-24(2,3)4/h5-22H2,1-4H3/p+1
InChIKeyYYLJRQSTWZBOHJ-UHFFFAOYSA-O
XLogP5.85
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl icosanoate
CID 164513427
trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium
CID 11047289
2-[(3-henicosanoyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313652
2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138504241
2-[[(2S)-3-hexacosanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134727845
2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 164503869
2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968

Frequently Asked Questions

What is the IUPAC name of 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (CID 18436579) is 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YYLJRQSTWZBOHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)28-21-22-30-31(26,27)29-20-19-24(2,3)4/h5-22H2,1-4H3/p+1.
What are the key properties of 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 466.62 g/mol, XLogP of 5.85, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 18436579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).