(2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide

C13H20BrNO2 — CID 24832947

IUPAC(2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide
SMILESCCOC(=O)C(c1ccccc1)[N+](C)(C)C.[Br-]
InChIInChI=1S/C13H20NO2.BrH/c1-5-16-13(15)12(14(2,3)4)11-9-7-6-8-10-11;/h6-10,12H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyKQOOGEGDXQKMMI-UHFFFAOYSA-M
MW302.21 g/mol
LogP-1.00
Rot. Bonds4

About (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide

(2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide (PubChem CID 24832947) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide.

Molecular Properties

Compound Name(2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide
PubChem CID24832947
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide
SMILESCCOC(=O)C(c1ccccc1)[N+](C)(C)C.[Br-]
InChIInChI=1S/C13H20NO2.BrH/c1-5-16-13(15)12(14(2,3)4)11-9-7-6-8-10-11;/h6-10,12H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyKQOOGEGDXQKMMI-UHFFFAOYSA-M
XLogP-1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-1.00
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 (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide?
The IUPAC name of (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide (CID 24832947) is (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide.
What is the SMILES notation for (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide?
The canonical SMILES for (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide is CCOC(=O)C(c1ccccc1)[N+](C)(C)C.[Br-].
What is the InChIKey of (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide?
The InChIKey is KQOOGEGDXQKMMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20NO2.BrH/c1-5-16-13(15)12(14(2,3)4)11-9-7-6-8-10-11;/h6-10,12H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide?
(2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide has a molecular weight of 302.21 g/mol, XLogP of -1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxo-1-phenylethyl)-trimethylazanium bromide is sourced from PubChem (CID 24832947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).