benzyl(trimethyl)azanium acetate

C12H19NO2 — CID 13086341

IUPACbenzyl(trimethyl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C2H4O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2(3)4/h4-8H,9H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyFWYSSOIRLVHQNC-UHFFFAOYSA-M
MW209.29 g/mol
LogP0.65
Rot. Bonds2

About benzyl(trimethyl)azanium acetate

benzyl(trimethyl)azanium acetate (PubChem CID 13086341) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is benzyl(trimethyl)azanium acetate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium acetate
PubChem CID13086341
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namebenzyl(trimethyl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C2H4O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2(3)4/h4-8H,9H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyFWYSSOIRLVHQNC-UHFFFAOYSA-M
XLogP0.65
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.65
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(trimethyl)azanium acetate?
The IUPAC name of benzyl(trimethyl)azanium acetate (CID 13086341) is benzyl(trimethyl)azanium acetate.
What is the SMILES notation for benzyl(trimethyl)azanium acetate?
The canonical SMILES for benzyl(trimethyl)azanium acetate is CC(=O)[O-].C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium acetate?
The InChIKey is FWYSSOIRLVHQNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C2H4O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2(3)4/h4-8H,9H2,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of benzyl(trimethyl)azanium acetate?
benzyl(trimethyl)azanium acetate has a molecular weight of 209.29 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium acetate is sourced from PubChem (CID 13086341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).