2-acetyloxypropyl(trimethyl)azanium iodide

C8H18INO2 — CID 3083639

IUPAC2-acetyloxypropyl(trimethyl)azanium iodide
SMILESCC(=O)OC(C)C[N+](C)(C)C.[I-]
InChIInChI=1S/C8H18NO2.HI/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyLCQWLOBDIMPRBS-UHFFFAOYSA-M
MW287.14 g/mol
LogP-2.35
Rot. Bonds3

About 2-acetyloxypropyl(trimethyl)azanium iodide

2-acetyloxypropyl(trimethyl)azanium iodide (PubChem CID 3083639) has the molecular formula C8H18INO2 and a molecular weight of 287.14 g/mol. Its IUPAC name is 2-acetyloxypropyl(trimethyl)azanium iodide.

Molecular Properties

Compound Name2-acetyloxypropyl(trimethyl)azanium iodide
PubChem CID3083639
Molecular FormulaC8H18INO2
Molecular Weight287.14 g/mol
Exact Mass287.04
IUPAC Name2-acetyloxypropyl(trimethyl)azanium iodide
SMILESCC(=O)OC(C)C[N+](C)(C)C.[I-]
InChIInChI=1S/C8H18NO2.HI/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyLCQWLOBDIMPRBS-UHFFFAOYSA-M
XLogP-2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-acetyloxypropyl(trimethyl)azanium iodide?
The IUPAC name of 2-acetyloxypropyl(trimethyl)azanium iodide (CID 3083639) is 2-acetyloxypropyl(trimethyl)azanium iodide.
What is the SMILES notation for 2-acetyloxypropyl(trimethyl)azanium iodide?
The canonical SMILES for 2-acetyloxypropyl(trimethyl)azanium iodide is CC(=O)OC(C)C[N+](C)(C)C.[I-].
What is the InChIKey of 2-acetyloxypropyl(trimethyl)azanium iodide?
The InChIKey is LCQWLOBDIMPRBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO2.HI/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-acetyloxypropyl(trimethyl)azanium iodide?
2-acetyloxypropyl(trimethyl)azanium iodide has a molecular weight of 287.14 g/mol, XLogP of -2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxypropyl(trimethyl)azanium iodide is sourced from PubChem (CID 3083639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).