1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone

C8H15N2O+ — CID 134945933

IUPAC1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone
SMILESCC(=O)[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H15N2O/c1-8(11)10-5-2-9(3-6-10)4-7-10/h2-7H2,1H3/q+1
InChIKeyKZTYWRWKMMMUIX-UHFFFAOYSA-N
MW155.22 g/mol
LogP-0.32
Rot. Bonds

About 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone

1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone (PubChem CID 134945933) has the molecular formula C8H15N2O+ and a molecular weight of 155.22 g/mol. Its IUPAC name is 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone
PubChem CID134945933
Molecular FormulaC8H15N2O+
Molecular Weight155.22 g/mol
Exact Mass155.12
IUPAC Name1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone
SMILESCC(=O)[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H15N2O/c1-8(11)10-5-2-9(3-6-10)4-7-10/h2-7H2,1H3/q+1
InChIKeyKZTYWRWKMMMUIX-UHFFFAOYSA-N
XLogP-0.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1,4-Diazabicyclo[2.2.2]octan-2-one
CID 22714968
1-[4-[2-(4-Acetylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 85937025
1-(4-Acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone
CID 134945833
1-(1,4-Diazoniabicyclo[2.2.2]octan-1-yl)ethanone
CID 134945932
N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20676164
2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide
CID 59951058
Acetamide;1,4-diazabicyclo[2.2.2]octane
CID 69841393
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide
CID 141832842
1-Ethyl-4-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone
CID 158005952
1,4-Dimethylpiperazine;1-(4-methylpiperazin-1-yl)ethanone
CID 161221277
N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide;ethane
CID 161811265
1,4-Dimethylpiperazine;methane;1-(4-methylpiperazin-1-yl)ethanone
CID 162248891

Frequently Asked Questions

What is the IUPAC name of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone?
The IUPAC name of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone (CID 134945933) is 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone.
What is the SMILES notation for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone?
The canonical SMILES for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone is CC(=O)[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone?
The InChIKey is KZTYWRWKMMMUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O/c1-8(11)10-5-2-9(3-6-10)4-7-10/h2-7H2,1H3/q+1.
What are the key properties of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone?
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone has a molecular weight of 155.22 g/mol, XLogP of -0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone is sourced from PubChem (CID 134945933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).