benzoyloxymethyl(triethyl)azanium

C14H22NO2+ — CID 12602694

IUPACbenzoyloxymethyl(triethyl)azanium
SMILESCC[N+](CC)(CC)COC(=O)c1ccccc1
InChIInChI=1S/C14H22NO2/c1-4-15(5-2,6-3)12-17-14(16)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1
InChIKeyPCUJIHUHUWXXBQ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.68
Rot. Bonds6

About benzoyloxymethyl(triethyl)azanium

benzoyloxymethyl(triethyl)azanium (PubChem CID 12602694) has the molecular formula C14H22NO2+ and a molecular weight of 236.34 g/mol. Its IUPAC name is benzoyloxymethyl(triethyl)azanium.

Molecular Properties

Compound Namebenzoyloxymethyl(triethyl)azanium
PubChem CID12602694
Molecular FormulaC14H22NO2+
Molecular Weight236.34 g/mol
Exact Mass236.16
IUPAC Namebenzoyloxymethyl(triethyl)azanium
SMILESCC[N+](CC)(CC)COC(=O)c1ccccc1
InChIInChI=1S/C14H22NO2/c1-4-15(5-2,6-3)12-17-14(16)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1
InChIKeyPCUJIHUHUWXXBQ-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 158970570
CID 158970570
chloroethane;ethyl benzoate
CID 91175503
benzoyloxy(triethyl)azanium
CID 12072167
ethyl benzoate;toluene
CID 23150750
(111C)butyl benzoate
CID 11994383
CID 162308343
CID 162308343
ethyl benzoate;phthalic acid
CID 159584831
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
ethyl benzoate;sulfuryl dichloride
CID 159512060
benzenecarboperoxoic acid;propane
CID 87106834
potassium hydroxymethyl benzoate
CID 22993318

Frequently Asked Questions

What is the IUPAC name of benzoyloxymethyl(triethyl)azanium?
The IUPAC name of benzoyloxymethyl(triethyl)azanium (CID 12602694) is benzoyloxymethyl(triethyl)azanium.
What is the SMILES notation for benzoyloxymethyl(triethyl)azanium?
The canonical SMILES for benzoyloxymethyl(triethyl)azanium is CC[N+](CC)(CC)COC(=O)c1ccccc1.
What is the InChIKey of benzoyloxymethyl(triethyl)azanium?
The InChIKey is PCUJIHUHUWXXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO2/c1-4-15(5-2,6-3)12-17-14(16)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1.
What are the key properties of benzoyloxymethyl(triethyl)azanium?
benzoyloxymethyl(triethyl)azanium has a molecular weight of 236.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxymethyl(triethyl)azanium is sourced from PubChem (CID 12602694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).