2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide

C12H25N3O+2 — CID 59951058

IUPAC2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide
SMILESCC[N+]12CC[N+](CC(=O)N(C)C)(CC1)CC2
InChIInChI=1S/C12H25N3O/c1-4-14-5-8-15(9-6-14,10-7-14)11-12(16)13(2)3/h4-11H2,1-3H3/q+2
InChIKeyCQDLHEDHUUQWCM-UHFFFAOYSA-N
MW227.35 g/mol
LogP-0.24
Rot. Bonds3

About 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide

2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide (PubChem CID 59951058) has the molecular formula C12H25N3O+2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide
PubChem CID59951058
Molecular FormulaC12H25N3O+2
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide
SMILESCC[N+]12CC[N+](CC(=O)N(C)C)(CC1)CC2
InChIInChI=1S/C12H25N3O/c1-4-14-5-8-15(9-6-14,10-7-14)11-12(16)13(2)3/h4-11H2,1-3H3/q+2
InChIKeyCQDLHEDHUUQWCM-UHFFFAOYSA-N
XLogP-0.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide 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

1,2-Bis(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 515617
1,4-Diazabicyclo[2.2.2]octan-2-one
CID 22714968
1-(4-Acetyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone
CID 134945833
1-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethanone
CID 134945933
1-(2-Amino-2-oxoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 3953305
N,N-Dimethyl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
CID 12450867
2-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide
CID 18510468
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide
CID 18984447
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride
CID 18984479
1-(Aminocarbonylmethyl)-4-aza-1-azoniabicyclo(2.2.2)octane bromide
CID 19383076
2-(4-Butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20668353
2-(4-Ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20668354

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide?
The IUPAC name of 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide (CID 59951058) is 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide?
The canonical SMILES for 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide is CC[N+]12CC[N+](CC(=O)N(C)C)(CC1)CC2.
What is the InChIKey of 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide?
The InChIKey is CQDLHEDHUUQWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-14-5-8-15(9-6-14,10-7-14)11-12(16)13(2)3/h4-11H2,1-3H3/q+2.
What are the key properties of 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide?
2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide has a molecular weight of 227.35 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N,N-dimethylacetamide is sourced from PubChem (CID 59951058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).