(1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide

C10H22BrNO2 — CID 24832952

IUPAC(1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide
SMILESCCCC(C(=O)OCC)[N+](C)(C)C.[Br-]
InChIInChI=1S/C10H22NO2.BrH/c1-6-8-9(11(3,4)5)10(12)13-7-2;/h9H,6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyMORWKNOTVAASRH-UHFFFAOYSA-M
MW268.19 g/mol
LogP-1.57
Rot. Bonds5

About (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide

(1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide (PubChem CID 24832952) has the molecular formula C10H22BrNO2 and a molecular weight of 268.19 g/mol. Its IUPAC name is (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide.

Molecular Properties

Compound Name(1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide
PubChem CID24832952
Molecular FormulaC10H22BrNO2
Molecular Weight268.19 g/mol
Exact Mass267.08
IUPAC Name(1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide
SMILESCCCC(C(=O)OCC)[N+](C)(C)C.[Br-]
InChIInChI=1S/C10H22NO2.BrH/c1-6-8-9(11(3,4)5)10(12)13-7-2;/h9H,6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyMORWKNOTVAASRH-UHFFFAOYSA-M
XLogP-1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide?
The IUPAC name of (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide (CID 24832952) is (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide.
What is the SMILES notation for (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide?
The canonical SMILES for (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide is CCCC(C(=O)OCC)[N+](C)(C)C.[Br-].
What is the InChIKey of (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide?
The InChIKey is MORWKNOTVAASRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO2.BrH/c1-6-8-9(11(3,4)5)10(12)13-7-2;/h9H,6-8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide?
(1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide has a molecular weight of 268.19 g/mol, XLogP of -1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopentan-2-yl)-trimethylazanium bromide is sourced from PubChem (CID 24832952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).