trimethyl(phenyl)azanium acetate

C11H17NO2 — CID 13086340

IUPACtrimethyl(phenyl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.C2H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-2(3)4/h4-8H,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDLSULYIQRAZOPW-UHFFFAOYSA-M
MW195.26 g/mol
LogP0.64
Rot. Bonds1

About trimethyl(phenyl)azanium acetate

trimethyl(phenyl)azanium acetate (PubChem CID 13086340) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is trimethyl(phenyl)azanium acetate.

Molecular Properties

Compound Nametrimethyl(phenyl)azanium acetate
PubChem CID13086340
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametrimethyl(phenyl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.C2H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-2(3)4/h4-8H,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDLSULYIQRAZOPW-UHFFFAOYSA-M
XLogP0.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl(phenyl)azanium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl(phenyl)azanium acetate?
The IUPAC name of trimethyl(phenyl)azanium acetate (CID 13086340) is trimethyl(phenyl)azanium acetate.
What is the SMILES notation for trimethyl(phenyl)azanium acetate?
The canonical SMILES for trimethyl(phenyl)azanium acetate is CC(=O)[O-].C[N+](C)(C)c1ccccc1.
What is the InChIKey of trimethyl(phenyl)azanium acetate?
The InChIKey is DLSULYIQRAZOPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.C2H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-2(3)4/h4-8H,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of trimethyl(phenyl)azanium acetate?
trimethyl(phenyl)azanium acetate has a molecular weight of 195.26 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(phenyl)azanium acetate is sourced from PubChem (CID 13086340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).