Benzyltriethylammonium

C13H22N+ — CID 17208

IUPACbenzyl(triethyl)azanium
SMILESCC[N+](CC)(CC)CC1=CC=CC=C1
InChIInChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1
InChIKeyVBQDSLGFSUGBBE-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.90
Rot. Bonds5

About Benzyltriethylammonium

Benzyltriethylammonium (PubChem CID 17208) has the molecular formula C13H22N+ and a molecular weight of 192.32 g/mol. Its IUPAC name is benzyl(triethyl)azanium.

Molecular Properties

Compound NameBenzyltriethylammonium
PubChem CID17208
Molecular FormulaC13H22N+
Molecular Weight192.32 g/mol
Exact Mass192.18
IUPAC Namebenzyl(triethyl)azanium
SMILESCC[N+](CC)(CC)CC1=CC=CC=C1
InChIInChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1
InChIKeyVBQDSLGFSUGBBE-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity135

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 Benzyltriethylammonium?
The IUPAC name of Benzyltriethylammonium (CID 17208) is benzyl(triethyl)azanium.
What is the SMILES notation for Benzyltriethylammonium?
The canonical SMILES for Benzyltriethylammonium is CC[N+](CC)(CC)CC1=CC=CC=C1.
What is the InChIKey of Benzyltriethylammonium?
The InChIKey is VBQDSLGFSUGBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1.
What are the key properties of Benzyltriethylammonium?
Benzyltriethylammonium has a molecular weight of 192.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyltriethylammonium is sourced from PubChem (CID 17208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).