acetic acid;triethyl(2-phenylethyl)azanium

C16H28NO2+ — CID 174760523

IUPACacetic acid;triethyl(2-phenylethyl)azanium
SMILESCC(=O)O.CC[N+](CC)(CC)CCc1ccccc1
InChIInChI=1S/C14H24N.C2H4O2/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14;1-2(3)4/h7-11H,4-6,12-13H2,1-3H3;1H3,(H,3,4)/q+1;
InChIKeyJQYXFCOJHABSHY-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.20
Rot. Bonds6

About acetic acid;triethyl(2-phenylethyl)azanium

acetic acid;triethyl(2-phenylethyl)azanium (PubChem CID 174760523) has the molecular formula C16H28NO2+ and a molecular weight of 266.41 g/mol. Its IUPAC name is acetic acid;triethyl(2-phenylethyl)azanium.

Molecular Properties

Compound Nameacetic acid;triethyl(2-phenylethyl)azanium
PubChem CID174760523
Molecular FormulaC16H28NO2+
Molecular Weight266.41 g/mol
Exact Mass266.21
IUPAC Nameacetic acid;triethyl(2-phenylethyl)azanium
SMILESCC(=O)O.CC[N+](CC)(CC)CCc1ccccc1
InChIInChI=1S/C14H24N.C2H4O2/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14;1-2(3)4/h7-11H,4-6,12-13H2,1-3H3;1H3,(H,3,4)/q+1;
InChIKeyJQYXFCOJHABSHY-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

triethyl(3-phenylpropyl)azanium
CID 54135056
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
acetamide;propylbenzene
CID 142238516
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
CID 155773845
acetic acid;ethane;ethylbenzene;methane
CID 159768897
benzene;1-phenylpropan-2-one
CID 21430852
butylbenzene;carbonic acid
CID 158278492
benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 155773846
acetic acid;2-phenylethyl acetate
CID 174791962
3-phenylpropanoate;tetrabutylazanium
CID 164672874
tris(benzyl(triethyl)azanium);tribromide
CID 86596066

Frequently Asked Questions

What is the IUPAC name of acetic acid;triethyl(2-phenylethyl)azanium?
The IUPAC name of acetic acid;triethyl(2-phenylethyl)azanium (CID 174760523) is acetic acid;triethyl(2-phenylethyl)azanium.
What is the SMILES notation for acetic acid;triethyl(2-phenylethyl)azanium?
The canonical SMILES for acetic acid;triethyl(2-phenylethyl)azanium is CC(=O)O.CC[N+](CC)(CC)CCc1ccccc1.
What is the InChIKey of acetic acid;triethyl(2-phenylethyl)azanium?
The InChIKey is JQYXFCOJHABSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N.C2H4O2/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14;1-2(3)4/h7-11H,4-6,12-13H2,1-3H3;1H3,(H,3,4)/q+1;.
What are the key properties of acetic acid;triethyl(2-phenylethyl)azanium?
acetic acid;triethyl(2-phenylethyl)azanium has a molecular weight of 266.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;triethyl(2-phenylethyl)azanium is sourced from PubChem (CID 174760523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).