[3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide

C11H18INO3 — CID 132789511

IUPAC[3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide
SMILESCC(=O)OCc1ccoc1C[N+](C)(C)C.[I-]
InChIInChI=1S/C11H18NO3.HI/c1-9(13)15-8-10-5-6-14-11(10)7-12(2,3)4;/h5-6H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyFCZNJTNMXSXCAJ-UHFFFAOYSA-M
MW339.17 g/mol
LogP-1.45
Rot. Bonds4

About [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide

[3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide (PubChem CID 132789511) has the molecular formula C11H18INO3 and a molecular weight of 339.17 g/mol. Its IUPAC name is [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide
PubChem CID132789511
Molecular FormulaC11H18INO3
Molecular Weight339.17 g/mol
Exact Mass339.03
IUPAC Name[3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide
SMILESCC(=O)OCc1ccoc1C[N+](C)(C)C.[I-]
InChIInChI=1S/C11H18NO3.HI/c1-9(13)15-8-10-5-6-14-11(10)7-12(2,3)4;/h5-6H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyFCZNJTNMXSXCAJ-UHFFFAOYSA-M
XLogP-1.45
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide?
The IUPAC name of [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide (CID 132789511) is [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide.
What is the SMILES notation for [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide?
The canonical SMILES for [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide is CC(=O)OCc1ccoc1C[N+](C)(C)C.[I-].
What is the InChIKey of [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide?
The InChIKey is FCZNJTNMXSXCAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18NO3.HI/c1-9(13)15-8-10-5-6-14-11(10)7-12(2,3)4;/h5-6H,7-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide?
[3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide has a molecular weight of 339.17 g/mol, XLogP of -1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)furan-2-yl]methyl-trimethylazanium iodide is sourced from PubChem (CID 132789511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).