(4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide

C12H20INO3 — CID 21144570

IUPAC(4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide
SMILESCCOC(=O)c1cc(C[N+](C)(C)C)oc1C.[I-]
InChIInChI=1S/C12H20NO3.HI/c1-6-15-12(14)11-7-10(16-9(11)2)8-13(3,4)5;/h7H,6,8H2,1-5H3;1H/q+1;/p-1
InChIKeyTUTJYLUZYBJMMA-UHFFFAOYSA-M
MW353.20 g/mol
LogP-1.03
Rot. Bonds4

About (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide

(4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide (PubChem CID 21144570) has the molecular formula C12H20INO3 and a molecular weight of 353.20 g/mol. Its IUPAC name is (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide.

Molecular Properties

Compound Name(4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide
PubChem CID21144570
Molecular FormulaC12H20INO3
Molecular Weight353.20 g/mol
Exact Mass353.05
IUPAC Name(4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide
SMILESCCOC(=O)c1cc(C[N+](C)(C)C)oc1C.[I-]
InChIInChI=1S/C12H20NO3.HI/c1-6-15-12(14)11-7-10(16-9(11)2)8-13(3,4)5;/h7H,6,8H2,1-5H3;1H/q+1;/p-1
InChIKeyTUTJYLUZYBJMMA-UHFFFAOYSA-M
XLogP-1.03
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 5-1.03
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 (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide?
The IUPAC name of (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide (CID 21144570) is (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide.
What is the SMILES notation for (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide?
The canonical SMILES for (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide is CCOC(=O)c1cc(C[N+](C)(C)C)oc1C.[I-].
What is the InChIKey of (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide?
The InChIKey is TUTJYLUZYBJMMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NO3.HI/c1-6-15-12(14)11-7-10(16-9(11)2)8-13(3,4)5;/h7H,6,8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide?
(4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide has a molecular weight of 353.20 g/mol, XLogP of -1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-5-methylfuran-2-yl)methyl-trimethylazanium iodide is sourced from PubChem (CID 21144570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).