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

C27H57NO6P+ — CID 18436577

IUPAC2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)32-25-26-34-35(30,31)33-24-23-28(2,3)4/h5-26H2,1-4H3/p+1
InChIKeyHWLOCSXFOUOMAR-UHFFFAOYSA-O
MW522.73 g/mol
LogP7.41
Rot. Bonds26

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

2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 18436577) has the molecular formula C27H57NO6P+ and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID18436577
Molecular FormulaC27H57NO6P+
Molecular Weight522.73 g/mol
Exact Mass522.39
IUPAC Name2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)32-25-26-34-35(30,31)33-24-23-28(2,3)4/h5-26H2,1-4H3/p+1
InChIKeyHWLOCSXFOUOMAR-UHFFFAOYSA-O
XLogP7.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 57.41
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-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
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-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium (CID 18436577) is 2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCC(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HWLOCSXFOUOMAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)32-25-26-34-35(30,31)33-24-23-28(2,3)4/h5-26H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 522.73 g/mol, XLogP of 7.41, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 18436577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).