2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate

C12H29N2O6P — CID 87534294

IUPAC2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(=O)OCC[N+](C)(C)C.C[N+](C)(C)CCOP(=O)([O-])[O-]
InChIInChI=1S/C7H16NO2.C5H14NO4P/c1-7(9)10-6-5-8(2,3)4;1-6(2,3)4-5-10-11(7,8)9/h5-6H2,1-4H3;4-5H2,1-3H3,(H-,7,8,9)/q+1;/p-1
InChIKeyCZDILLJMKZJQGU-UHFFFAOYSA-M
MW328.35 g/mol
LogP-1.21
Rot. Bonds7

About 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate

2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87534294) has the molecular formula C12H29N2O6P and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87534294
Molecular FormulaC12H29N2O6P
Molecular Weight328.35 g/mol
Exact Mass328.18
IUPAC Name2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(=O)OCC[N+](C)(C)C.C[N+](C)(C)CCOP(=O)([O-])[O-]
InChIInChI=1S/C7H16NO2.C5H14NO4P/c1-7(9)10-6-5-8(2,3)4;1-6(2,3)4-5-10-11(7,8)9/h5-6H2,1-4H3;4-5H2,1-3H3,(H-,7,8,9)/q+1;/p-1
InChIKeyCZDILLJMKZJQGU-UHFFFAOYSA-M
XLogP-1.21
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
CID 171699407
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 158732412
CID 158732412
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
CID 174726495
CID 174726495
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
CID 135203453
2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
CID 91621430

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate (CID 87534294) is 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate is CC(=O)OCC[N+](C)(C)C.C[N+](C)(C)CCOP(=O)([O-])[O-].
What is the InChIKey of 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CZDILLJMKZJQGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.C5H14NO4P/c1-7(9)10-6-5-8(2,3)4;1-6(2,3)4-5-10-11(7,8)9/h5-6H2,1-4H3;4-5H2,1-3H3,(H-,7,8,9)/q+1;/p-1.
What are the key properties of 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate?
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 328.35 g/mol, XLogP of -1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87534294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).