(2-ethoxy-2-oxoethyl)-triethylazanium bromide

C10H22BrNO2 — CID 3026436

IUPAC(2-ethoxy-2-oxoethyl)-triethylazanium bromide
SMILESCCOC(=O)C[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C10H22NO2.BrH/c1-5-11(6-2,7-3)9-10(12)13-8-4;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyBDVLKKAFGIBAIK-UHFFFAOYSA-M
MW268.19 g/mol
LogP-1.57
Rot. Bonds6

About (2-ethoxy-2-oxoethyl)-triethylazanium bromide

(2-ethoxy-2-oxoethyl)-triethylazanium bromide (PubChem CID 3026436) has the molecular formula C10H22BrNO2 and a molecular weight of 268.19 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-triethylazanium bromide.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-triethylazanium bromide
PubChem CID3026436
Molecular FormulaC10H22BrNO2
Molecular Weight268.19 g/mol
Exact Mass267.08
IUPAC Name(2-ethoxy-2-oxoethyl)-triethylazanium bromide
SMILESCCOC(=O)C[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C10H22NO2.BrH/c1-5-11(6-2,7-3)9-10(12)13-8-4;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyBDVLKKAFGIBAIK-UHFFFAOYSA-M
XLogP-1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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'}

Analyze (2-ethoxy-2-oxoethyl)-triethylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-triethylazanium bromide?
The IUPAC name of (2-ethoxy-2-oxoethyl)-triethylazanium bromide (CID 3026436) is (2-ethoxy-2-oxoethyl)-triethylazanium bromide.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-triethylazanium bromide?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-triethylazanium bromide is CCOC(=O)C[N+](CC)(CC)CC.[Br-].
What is the InChIKey of (2-ethoxy-2-oxoethyl)-triethylazanium bromide?
The InChIKey is BDVLKKAFGIBAIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO2.BrH/c1-5-11(6-2,7-3)9-10(12)13-8-4;/h5-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-ethoxy-2-oxoethyl)-triethylazanium bromide?
(2-ethoxy-2-oxoethyl)-triethylazanium bromide has a molecular weight of 268.19 g/mol, XLogP of -1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-triethylazanium bromide is sourced from PubChem (CID 3026436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).