(4-methoxy-4-oxobutyl)-trimethylazanium iodide

C8H18INO2 — CID 29406

IUPAC(4-methoxy-4-oxobutyl)-trimethylazanium iodide
SMILESCOC(=O)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C8H18NO2.HI/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyFBTIGVHVFNHHCQ-UHFFFAOYSA-M
MW287.14 g/mol
LogP-2.35
Rot. Bonds4

About (4-methoxy-4-oxobutyl)-trimethylazanium iodide

(4-methoxy-4-oxobutyl)-trimethylazanium iodide (PubChem CID 29406) has the molecular formula C8H18INO2 and a molecular weight of 287.14 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl)-trimethylazanium iodide
PubChem CID29406
Molecular FormulaC8H18INO2
Molecular Weight287.14 g/mol
Exact Mass287.04
IUPAC Name(4-methoxy-4-oxobutyl)-trimethylazanium iodide
SMILESCOC(=O)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C8H18NO2.HI/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyFBTIGVHVFNHHCQ-UHFFFAOYSA-M
XLogP-2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 (4-methoxy-4-oxobutyl)-trimethylazanium iodide?
The IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium iodide (CID 29406) is (4-methoxy-4-oxobutyl)-trimethylazanium iodide.
What is the SMILES notation for (4-methoxy-4-oxobutyl)-trimethylazanium iodide?
The canonical SMILES for (4-methoxy-4-oxobutyl)-trimethylazanium iodide is COC(=O)CCC[N+](C)(C)C.[I-].
What is the InChIKey of (4-methoxy-4-oxobutyl)-trimethylazanium iodide?
The InChIKey is FBTIGVHVFNHHCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO2.HI/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (4-methoxy-4-oxobutyl)-trimethylazanium iodide?
(4-methoxy-4-oxobutyl)-trimethylazanium iodide has a molecular weight of 287.14 g/mol, XLogP of -2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl)-trimethylazanium iodide is sourced from PubChem (CID 29406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).