benzyl-ethyl-dimethylazanium acetate

C13H21NO2 — CID 88516311

IUPACbenzyl-ethyl-dimethylazanium acetate
SMILESCC(=O)[O-].CC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C11H18N.C2H4O2/c1-4-12(2,3)10-11-8-6-5-7-9-11;1-2(3)4/h5-9H,4,10H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDOUCWMLKUANBKU-UHFFFAOYSA-M
MW223.32 g/mol
LogP1.04
Rot. Bonds3

About benzyl-ethyl-dimethylazanium acetate

benzyl-ethyl-dimethylazanium acetate (PubChem CID 88516311) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is benzyl-ethyl-dimethylazanium acetate.

Molecular Properties

Compound Namebenzyl-ethyl-dimethylazanium acetate
PubChem CID88516311
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namebenzyl-ethyl-dimethylazanium acetate
SMILESCC(=O)[O-].CC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C11H18N.C2H4O2/c1-4-12(2,3)10-11-8-6-5-7-9-11;1-2(3)4/h5-9H,4,10H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDOUCWMLKUANBKU-UHFFFAOYSA-M
XLogP1.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.04
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-ethyl-dimethylazanium acetate?
The IUPAC name of benzyl-ethyl-dimethylazanium acetate (CID 88516311) is benzyl-ethyl-dimethylazanium acetate.
What is the SMILES notation for benzyl-ethyl-dimethylazanium acetate?
The canonical SMILES for benzyl-ethyl-dimethylazanium acetate is CC(=O)[O-].CC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-ethyl-dimethylazanium acetate?
The InChIKey is DOUCWMLKUANBKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N.C2H4O2/c1-4-12(2,3)10-11-8-6-5-7-9-11;1-2(3)4/h5-9H,4,10H2,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of benzyl-ethyl-dimethylazanium acetate?
benzyl-ethyl-dimethylazanium acetate has a molecular weight of 223.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-dimethylazanium acetate is sourced from PubChem (CID 88516311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).