benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium

C13H20NO2+ — CID 3616440

IUPACbenzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium
SMILESCCOC(=O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C13H20NO2/c1-4-16-13(15)11-14(2,3)10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3/q+1
InChIKeyWMRSGVFOEKCJJL-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.83
Rot. Bonds5

About benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium

benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium (PubChem CID 3616440) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium
PubChem CID3616440
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Namebenzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium
SMILESCCOC(=O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C13H20NO2/c1-4-16-13(15)11-14(2,3)10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3/q+1
InChIKeyWMRSGVFOEKCJJL-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.83
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 benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium?
The IUPAC name of benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium (CID 3616440) is benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium.
What is the SMILES notation for benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium?
The canonical SMILES for benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium is CCOC(=O)C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium?
The InChIKey is WMRSGVFOEKCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO2/c1-4-16-13(15)11-14(2,3)10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3/q+1.
What are the key properties of benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium?
benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium has a molecular weight of 222.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium is sourced from PubChem (CID 3616440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).