2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide

C8H16BrN3O — CID 19383076

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide
SMILESNC(=O)C[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C8H15N3O.BrH/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;/h1-7H2,(H-,9,12);1H
InChIKeyVKGDUXWUYQAALW-UHFFFAOYSA-N
MW250.14 g/mol
LogP-4.38
Rot. Bonds2

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide (PubChem CID 19383076) has the molecular formula C8H16BrN3O and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide
PubChem CID19383076
Molecular FormulaC8H16BrN3O
Molecular Weight250.14 g/mol
Exact Mass249.05
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide
SMILESNC(=O)C[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C8H15N3O.BrH/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;/h1-7H2,(H-,9,12);1H
InChIKeyVKGDUXWUYQAALW-UHFFFAOYSA-N
XLogP-4.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 5-4.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide 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 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide (CID 19383076) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide is NC(=O)C[N+]12CCN(CC1)CC2.[Br-].
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide?
The InChIKey is VKGDUXWUYQAALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O.BrH/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;/h1-7H2,(H-,9,12);1H.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide has a molecular weight of 250.14 g/mol, XLogP of -4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide bromide is sourced from PubChem (CID 19383076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).