2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide

C9H18INO4 — CID 3055986

IUPAC2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide
SMILESCC(=O)OCC(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H18NO4.HI/c1-8(11)14-7-9(12)13-6-5-10(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyCHJLFAMAVFKSCJ-UHFFFAOYSA-M
MW331.15 g/mol
LogP-3.20
Rot. Bonds5

About 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide

2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide (PubChem CID 3055986) has the molecular formula C9H18INO4 and a molecular weight of 331.15 g/mol. Its IUPAC name is 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide
PubChem CID3055986
Molecular FormulaC9H18INO4
Molecular Weight331.15 g/mol
Exact Mass331.03
IUPAC Name2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide
SMILESCC(=O)OCC(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H18NO4.HI/c1-8(11)14-7-9(12)13-6-5-10(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyCHJLFAMAVFKSCJ-UHFFFAOYSA-M
XLogP-3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide?
The IUPAC name of 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide (CID 3055986) is 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide?
The canonical SMILES for 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide is CC(=O)OCC(=O)OCC[N+](C)(C)C.[I-].
What is the InChIKey of 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide?
The InChIKey is CHJLFAMAVFKSCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO4.HI/c1-8(11)14-7-9(12)13-6-5-10(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide?
2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide has a molecular weight of 331.15 g/mol, XLogP of -3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxyacetyl)oxyethyl-trimethylazanium iodide is sourced from PubChem (CID 3055986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).