[1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate

C9H22NO5P — CID 172862981

IUPAC[1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate
SMILESCCOC(C[N+](C)(C)C)OP(=O)([O-])OCC
InChIInChI=1S/C9H22NO5P/c1-6-13-9(8-10(3,4)5)15-16(11,12)14-7-2/h9H,6-8H2,1-5H3
InChIKeyZPJPJJHYEQVHNJ-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.58
Rot. Bonds8

About [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate

[1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate (PubChem CID 172862981) has the molecular formula C9H22NO5P and a molecular weight of 255.25 g/mol. Its IUPAC name is [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate.

Molecular Properties

Compound Name[1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate
PubChem CID172862981
Molecular FormulaC9H22NO5P
Molecular Weight255.25 g/mol
Exact Mass255.12
IUPAC Name[1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate
SMILESCCOC(C[N+](C)(C)C)OP(=O)([O-])OCC
InChIInChI=1S/C9H22NO5P/c1-6-13-9(8-10(3,4)5)15-16(11,12)14-7-2/h9H,6-8H2,1-5H3
InChIKeyZPJPJJHYEQVHNJ-UHFFFAOYSA-N
XLogP0.58
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
CID 172803699
disodium bis(diethyl phosphate)
CID 57370561
copper bis(diethyl phosphate)
CID 23448356
2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 150212741
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
sodium ethyl methyl phosphate
CID 134607083
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)propan-2-yl phosphate
CID 172836659
ethyl hydroxymethyl phosphate
CID 153073426
tetrasodium ethyl phosphate
CID 141178132
disodium;ethyl phosphate
CID 11970393
2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane
CID 14740209
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184

Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate?
The IUPAC name of [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate (CID 172862981) is [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate.
What is the SMILES notation for [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate?
The canonical SMILES for [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate is CCOC(C[N+](C)(C)C)OP(=O)([O-])OCC.
What is the InChIKey of [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate?
The InChIKey is ZPJPJJHYEQVHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO5P/c1-6-13-9(8-10(3,4)5)15-16(11,12)14-7-2/h9H,6-8H2,1-5H3.
What are the key properties of [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate?
[1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate has a molecular weight of 255.25 g/mol, XLogP of 0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate is sourced from PubChem (CID 172862981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).