2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C26H53NO8P+ — CID 71774061

IUPAC2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC[14C](=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/p+1/i26+2
InChIKeyXPAXRSJGGFVTFM-XTTHZMQRSA-O
MW540.68 g/mol
LogP5.78
Rot. Bonds24

About 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 71774061) has the molecular formula C26H53NO8P+ and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID71774061
Molecular FormulaC26H53NO8P+
Molecular Weight540.68 g/mol
Exact Mass540.35
IUPAC Name2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC[14C](=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/p+1/i26+2
InChIKeyXPAXRSJGGFVTFM-XTTHZMQRSA-O
XLogP5.78
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[[(2R)-3-(114C)hexadecanoyloxy-2-octadec-9-enoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 54448671
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838
2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 170325685
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138232356
2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138200601
2-[hydroxy-(3-nonadecoxy-2-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165270001
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-[(2R)-3-octadecoxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53481718
2-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165295623

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 71774061) is 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCC[14C](=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O.
What is the InChIKey of 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XPAXRSJGGFVTFM-XTTHZMQRSA-O. The full InChI is InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/p+1/i26+2.
What are the key properties of 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 540.68 g/mol, XLogP of 5.78, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyloxy-3-(114C)hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 71774061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).