triethyl(methyl)azanium benzoate

C14H23NO2 — CID 66629606

IUPACtriethyl(methyl)azanium benzoate
SMILESCC[N+](C)(CC)CC.O=C([O-])c1ccccc1
InChIInChI=1S/C7H18N.C7H6O2/c1-5-8(4,6-2)7-3;8-7(9)6-4-2-1-3-5-6/h5-7H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyWTTYUDCDPFHVNG-UHFFFAOYSA-M
MW237.34 g/mol
LogP1.54
Rot. Bonds4

About triethyl(methyl)azanium benzoate

triethyl(methyl)azanium benzoate (PubChem CID 66629606) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is triethyl(methyl)azanium benzoate.

Molecular Properties

Compound Nametriethyl(methyl)azanium benzoate
PubChem CID66629606
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nametriethyl(methyl)azanium benzoate
SMILESCC[N+](C)(CC)CC.O=C([O-])c1ccccc1
InChIInChI=1S/C7H18N.C7H6O2/c1-5-8(4,6-2)7-3;8-7(9)6-4-2-1-3-5-6/h5-7H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyWTTYUDCDPFHVNG-UHFFFAOYSA-M
XLogP1.54
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of triethyl(methyl)azanium benzoate?
The IUPAC name of triethyl(methyl)azanium benzoate (CID 66629606) is triethyl(methyl)azanium benzoate.
What is the SMILES notation for triethyl(methyl)azanium benzoate?
The canonical SMILES for triethyl(methyl)azanium benzoate is CC[N+](C)(CC)CC.O=C([O-])c1ccccc1.
What is the InChIKey of triethyl(methyl)azanium benzoate?
The InChIKey is WTTYUDCDPFHVNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N.C7H6O2/c1-5-8(4,6-2)7-3;8-7(9)6-4-2-1-3-5-6/h5-7H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of triethyl(methyl)azanium benzoate?
triethyl(methyl)azanium benzoate has a molecular weight of 237.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(methyl)azanium benzoate is sourced from PubChem (CID 66629606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).