2-benzoyloxypropyl-diethyl-propylazanium

C17H28NO2+ — CID 153475716

IUPAC2-benzoyloxypropyl-diethyl-propylazanium
SMILESCCC[N+](CC)(CC)CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H28NO2/c1-5-13-18(6-2,7-3)14-15(4)20-17(19)16-11-9-8-10-12-16/h8-12,15H,5-7,13-14H2,1-4H3/q+1
InChIKeyHNTOQGTXWNJQHZ-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.50
Rot. Bonds8

About 2-benzoyloxypropyl-diethyl-propylazanium

2-benzoyloxypropyl-diethyl-propylazanium (PubChem CID 153475716) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-benzoyloxypropyl-diethyl-propylazanium.

Molecular Properties

Compound Name2-benzoyloxypropyl-diethyl-propylazanium
PubChem CID153475716
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name2-benzoyloxypropyl-diethyl-propylazanium
SMILESCCC[N+](CC)(CC)CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H28NO2/c1-5-13-18(6-2,7-3)14-15(4)20-17(19)16-11-9-8-10-12-16/h8-12,15H,5-7,13-14H2,1-4H3/q+1
InChIKeyHNTOQGTXWNJQHZ-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.50
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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Related Compounds

[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-ethylsulfanylethyl benzoate
CID 132576408
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
CID 122231048
benzoyloxymethyl(triethyl)azanium
CID 12602694
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
4-(ethylamino)pentan-2-yl benzoate
CID 90020670

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxypropyl-diethyl-propylazanium?
The IUPAC name of 2-benzoyloxypropyl-diethyl-propylazanium (CID 153475716) is 2-benzoyloxypropyl-diethyl-propylazanium.
What is the SMILES notation for 2-benzoyloxypropyl-diethyl-propylazanium?
The canonical SMILES for 2-benzoyloxypropyl-diethyl-propylazanium is CCC[N+](CC)(CC)CC(C)OC(=O)c1ccccc1.
What is the InChIKey of 2-benzoyloxypropyl-diethyl-propylazanium?
The InChIKey is HNTOQGTXWNJQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO2/c1-5-13-18(6-2,7-3)14-15(4)20-17(19)16-11-9-8-10-12-16/h8-12,15H,5-7,13-14H2,1-4H3/q+1.
What are the key properties of 2-benzoyloxypropyl-diethyl-propylazanium?
2-benzoyloxypropyl-diethyl-propylazanium has a molecular weight of 278.42 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxypropyl-diethyl-propylazanium is sourced from PubChem (CID 153475716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).