1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone

C10H18N2O2+2 — CID 134945833

IUPAC1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone
SMILESCC(=O)[N+]12CC[N+](C(C)=O)(CC1)CC2
InChIInChI=1S/C10H18N2O2/c1-9(13)11-3-6-12(7-4-11,8-5-11)10(2)14/h3-8H2,1-2H3/q+2
InChIKeyAAXXFOMIRHCFFX-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.26
Rot. Bonds

About 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone

1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone (PubChem CID 134945833) has the molecular formula C10H18N2O2+2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone
PubChem CID134945833
Molecular FormulaC10H18N2O2+2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone
SMILESCC(=O)[N+]12CC[N+](C(C)=O)(CC1)CC2
InChIInChI=1S/C10H18N2O2/c1-9(13)11-3-6-12(7-4-11,8-5-11)10(2)14/h3-8H2,1-2H3/q+2
InChIKeyAAXXFOMIRHCFFX-UHFFFAOYSA-N
XLogP-0.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.26
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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Related Compounds

1,2-Bis(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 515617
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-(1,4-Diazoniabicyclo[2.2.2]octan-1-yl)ethanone
CID 134945932
1-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone
CID 134945933
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
1-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 67675682
1-(4-Acetylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 69151636
Acetamide;1,4-diazabicyclo[2.2.2]octane
CID 69841393
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-methylacetamide
CID 70312559
2-(4-Acetylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 70672247

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone (CID 134945833) is 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone is CC(=O)[N+]12CC[N+](C(C)=O)(CC1)CC2.
What is the InChIKey of 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone?
The InChIKey is AAXXFOMIRHCFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-9(13)11-3-6-12(7-4-11,8-5-11)10(2)14/h3-8H2,1-2H3/q+2.
What are the key properties of 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone?
1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone has a molecular weight of 198.27 g/mol, XLogP of -0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone is sourced from PubChem (CID 134945833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).