2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate

C12H26NO8P — CID 88516849

IUPAC2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate
SMILESCC(=O)OC(C)C(=O)OCC[N+](C)(C)C.COP(=O)([O-])OC
InChIInChI=1S/C10H20NO4.C2H7O4P/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;1-5-7(3,4)6-2/h8H,6-7H2,1-5H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyVSYKRAFSFUPBMR-UHFFFAOYSA-M
MW343.31 g/mol
LogP-0.06
Rot. Bonds7

About 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate

2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate (PubChem CID 88516849) has the molecular formula C12H26NO8P and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate.

Molecular Properties

Compound Name2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate
PubChem CID88516849
Molecular FormulaC12H26NO8P
Molecular Weight343.31 g/mol
Exact Mass343.14
IUPAC Name2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate
SMILESCC(=O)OC(C)C(=O)OCC[N+](C)(C)C.COP(=O)([O-])OC
InChIInChI=1S/C10H20NO4.C2H7O4P/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;1-5-7(3,4)6-2/h8H,6-7H2,1-5H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyVSYKRAFSFUPBMR-UHFFFAOYSA-M
XLogP-0.06
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59476545
2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide
CID 3056001
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
[(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779495
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
methyl 2-(trimethylazaniumyl)ethyl phosphate;molecular iodine
CID 159899690
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
CID 158732412
CID 158732412
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate?
The IUPAC name of 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate (CID 88516849) is 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate.
What is the SMILES notation for 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate?
The canonical SMILES for 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate is CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.COP(=O)([O-])OC.
What is the InChIKey of 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate?
The InChIKey is VSYKRAFSFUPBMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO4.C2H7O4P/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;1-5-7(3,4)6-2/h8H,6-7H2,1-5H3;1-2H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate?
2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate has a molecular weight of 343.31 g/mol, XLogP of -0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;dimethyl phosphate is sourced from PubChem (CID 88516849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).