triethyl(hexyl)azanium acetate

C14H31NO2 — CID 90219032

IUPACtriethyl(hexyl)azanium acetate
SMILESCC(=O)[O-].CCCCCC[N+](CC)(CC)CC
InChIInChI=1S/C12H28N.C2H4O2/c1-5-9-10-11-12-13(6-2,7-3)8-4;1-2(3)4/h5-12H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCEMAUGUEKDOHKW-UHFFFAOYSA-M
MW245.41 g/mol
LogP2.20
Rot. Bonds8

About triethyl(hexyl)azanium acetate

triethyl(hexyl)azanium acetate (PubChem CID 90219032) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is triethyl(hexyl)azanium acetate.

Molecular Properties

Compound Nametriethyl(hexyl)azanium acetate
PubChem CID90219032
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Nametriethyl(hexyl)azanium acetate
SMILESCC(=O)[O-].CCCCCC[N+](CC)(CC)CC
InChIInChI=1S/C12H28N.C2H4O2/c1-5-9-10-11-12-13(6-2,7-3)8-4;1-2(3)4/h5-12H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCEMAUGUEKDOHKW-UHFFFAOYSA-M
XLogP2.20
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl(hexyl)azanium acetate?
The IUPAC name of triethyl(hexyl)azanium acetate (CID 90219032) is triethyl(hexyl)azanium acetate.
What is the SMILES notation for triethyl(hexyl)azanium acetate?
The canonical SMILES for triethyl(hexyl)azanium acetate is CC(=O)[O-].CCCCCC[N+](CC)(CC)CC.
What is the InChIKey of triethyl(hexyl)azanium acetate?
The InChIKey is CEMAUGUEKDOHKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C2H4O2/c1-5-9-10-11-12-13(6-2,7-3)8-4;1-2(3)4/h5-12H2,1-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of triethyl(hexyl)azanium acetate?
triethyl(hexyl)azanium acetate has a molecular weight of 245.41 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(hexyl)azanium acetate is sourced from PubChem (CID 90219032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).