benzyl(triethyl)azanium benzoate

C20H27NO2 — CID 29692

IUPACbenzyl(triethyl)azanium benzoate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C13H22N.C7H6O2/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;8-7(9)6-4-2-1-3-5-6/h7-11H,4-6,12H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyQMRUCMVODPLIOG-UHFFFAOYSA-M
MW313.44 g/mol
LogP3.11
Rot. Bonds6

About benzyl(triethyl)azanium benzoate

benzyl(triethyl)azanium benzoate (PubChem CID 29692) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is benzyl(triethyl)azanium benzoate.

Molecular Properties

Compound Namebenzyl(triethyl)azanium benzoate
PubChem CID29692
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namebenzyl(triethyl)azanium benzoate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C13H22N.C7H6O2/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;8-7(9)6-4-2-1-3-5-6/h7-11H,4-6,12H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyQMRUCMVODPLIOG-UHFFFAOYSA-M
XLogP3.11
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.11
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 benzyl(triethyl)azanium benzoate?
The IUPAC name of benzyl(triethyl)azanium benzoate (CID 29692) is benzyl(triethyl)azanium benzoate.
What is the SMILES notation for benzyl(triethyl)azanium benzoate?
The canonical SMILES for benzyl(triethyl)azanium benzoate is CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of benzyl(triethyl)azanium benzoate?
The InChIKey is QMRUCMVODPLIOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.C7H6O2/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;8-7(9)6-4-2-1-3-5-6/h7-11H,4-6,12H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of benzyl(triethyl)azanium benzoate?
benzyl(triethyl)azanium benzoate has a molecular weight of 313.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)azanium benzoate is sourced from PubChem (CID 29692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).