2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C12H25NO8P+ — CID 59476545

IUPAC2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC(=O)OC(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C12H24NO8P/c1-10(21-11(2)14)12(15)18-8-9-20-22(16,17)19-7-6-13(3,4)5/h10H,6-9H2,1-5H3/p+1
InChIKeyRGNAKPUHSSEDQN-UHFFFAOYSA-O
MW342.31 g/mol
LogP0.32
Rot. Bonds10

About 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 59476545) has the molecular formula C12H25NO8P+ and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID59476545
Molecular FormulaC12H25NO8P+
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Name2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC(=O)OC(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C12H24NO8P/c1-10(21-11(2)14)12(15)18-8-9-20-22(16,17)19-7-6-13(3,4)5/h10H,6-9H2,1-5H3/p+1
InChIKeyRGNAKPUHSSEDQN-UHFFFAOYSA-O
XLogP0.32
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.32
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-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium
CID 2009
2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate
CID 88516849
2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 57386108
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide
CID 3056001
2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 2-methylpropanoate
CID 126647188
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 54074824
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 59476545) is 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC(=O)OC(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RGNAKPUHSSEDQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24NO8P/c1-10(21-11(2)14)12(15)18-8-9-20-22(16,17)19-7-6-13(3,4)5/h10H,6-9H2,1-5H3/p+1.
What are the key properties of 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 342.31 g/mol, XLogP of 0.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 59476545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).