2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium

C18H30NO2+ — CID 59513253

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCc1ccccc1
InChIInChI=1S/C18H30NO2/c1-6-18(2,3)17(20)21-15-14-19(4,5)13-12-16-10-8-7-9-11-16/h7-11H,6,12-15H2,1-5H3/q+1
InChIKeyIOSFOPNWKLMILS-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.28
Rot. Bonds8

About 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium

2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium (PubChem CID 59513253) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
PubChem CID59513253
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCc1ccccc1
InChIInChI=1S/C18H30NO2/c1-6-18(2,3)17(20)21-15-14-19(4,5)13-12-16-10-8-7-9-11-16/h7-11H,6,12-15H2,1-5H3/q+1
InChIKeyIOSFOPNWKLMILS-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.28
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

benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
dimethyl-(2-phenylethyl)-propylazanium
CID 102214830
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium
CID 10826158

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium (CID 59513253) is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium is CCC(C)(C)C(=O)OCC[N+](C)(C)CCc1ccccc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium?
The InChIKey is IOSFOPNWKLMILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO2/c1-6-18(2,3)17(20)21-15-14-19(4,5)13-12-16-10-8-7-9-11-16/h7-11H,6,12-15H2,1-5H3/q+1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium?
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium has a molecular weight of 292.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium is sourced from PubChem (CID 59513253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).