benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium

C19H32NO2+ — CID 23545031

IUPACbenzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
SMILESCCC(C)(C)C(=O)OCC[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C19H32NO2/c1-6-19(4,5)18(21)22-15-14-20(7-2,8-3)16-17-12-10-9-11-13-17/h9-13H,6-8,14-16H2,1-5H3/q+1
InChIKeyFHUOJNYHCIDMPR-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.02
Rot. Bonds9

About benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium

benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium (PubChem CID 23545031) has the molecular formula C19H32NO2+ and a molecular weight of 306.47 g/mol. Its IUPAC name is benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium.

Molecular Properties

Compound Namebenzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
PubChem CID23545031
Molecular FormulaC19H32NO2+
Molecular Weight306.47 g/mol
Exact Mass306.24
IUPAC Namebenzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
SMILESCCC(C)(C)C(=O)OCC[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C19H32NO2/c1-6-19(4,5)18(21)22-15-14-20(7-2,8-3)16-17-12-10-9-11-13-17/h9-13H,6-8,14-16H2,1-5H3/q+1
InChIKeyFHUOJNYHCIDMPR-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.02
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

2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620
benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium
CID 121463058
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium?
The IUPAC name of benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium (CID 23545031) is benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium.
What is the SMILES notation for benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium?
The canonical SMILES for benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium is CCC(C)(C)C(=O)OCC[N+](CC)(CC)Cc1ccccc1.
What is the InChIKey of benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium?
The InChIKey is FHUOJNYHCIDMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO2/c1-6-19(4,5)18(21)22-15-14-20(7-2,8-3)16-17-12-10-9-11-13-17/h9-13H,6-8,14-16H2,1-5H3/q+1.
What are the key properties of benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium?
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium has a molecular weight of 306.47 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium is sourced from PubChem (CID 23545031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).