benzoyloxy(triethyl)azanium

C13H20NO2+ — CID 12072167

IUPACbenzoyloxy(triethyl)azanium
SMILESCC[N+](CC)(CC)OC(=O)c1ccccc1
InChIInChI=1S/C13H20NO2/c1-4-14(5-2,6-3)16-13(15)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3/q+1
InChIKeyQMADLBNUJHXLDR-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.63
Rot. Bonds5

About benzoyloxy(triethyl)azanium

benzoyloxy(triethyl)azanium (PubChem CID 12072167) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is benzoyloxy(triethyl)azanium.

Molecular Properties

Compound Namebenzoyloxy(triethyl)azanium
PubChem CID12072167
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Namebenzoyloxy(triethyl)azanium
SMILESCC[N+](CC)(CC)OC(=O)c1ccccc1
InChIInChI=1S/C13H20NO2/c1-4-14(5-2,6-3)16-13(15)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3/q+1
InChIKeyQMADLBNUJHXLDR-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzoyloxymethyl(triethyl)azanium
CID 12602694
benzenecarboperoxoic acid;propane
CID 87106834
ethylsulfanyl benzoate
CID 118035697
benzoyloxy-(2-hydroxyethyl)-dimethylazanium
CID 12072171
CID 158970570
CID 158970570
benzoyl(triethyl)azanium bromide
CID 12641945
CID 162308474
CID 162308474
[(2S)-pentan-2-yl] benzoate
CID 101019298
ethylphosphanyl benzoate
CID 70434522
ethyl benzoate;toluene
CID 23150750
(tetraethyl-λ5-phosphanyl) benzoate
CID 66884387
chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of benzoyloxy(triethyl)azanium?
The IUPAC name of benzoyloxy(triethyl)azanium (CID 12072167) is benzoyloxy(triethyl)azanium.
What is the SMILES notation for benzoyloxy(triethyl)azanium?
The canonical SMILES for benzoyloxy(triethyl)azanium is CC[N+](CC)(CC)OC(=O)c1ccccc1.
What is the InChIKey of benzoyloxy(triethyl)azanium?
The InChIKey is QMADLBNUJHXLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO2/c1-4-14(5-2,6-3)16-13(15)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3/q+1.
What are the key properties of benzoyloxy(triethyl)azanium?
benzoyloxy(triethyl)azanium has a molecular weight of 222.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxy(triethyl)azanium is sourced from PubChem (CID 12072167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).