2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

C12H25N3O+2 — CID 20668353

IUPAC2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCCCC[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C12H24N3O/c1-2-3-4-14-5-8-15(9-6-14,10-7-14)11-12(13)16/h2-11H2,1H3,(H-,13,16)/q+1/p+1
InChIKeyCWMOWQBYTAUAMO-UHFFFAOYSA-O
MW227.35 g/mol
LogP-0.07
Rot. Bonds5

About 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 20668353) has the molecular formula C12H25N3O+2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID20668353
Molecular FormulaC12H25N3O+2
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCCCC[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C12H24N3O/c1-2-3-4-14-5-8-15(9-6-14,10-7-14)11-12(13)16/h2-11H2,1H3,(H-,13,16)/q+1/p+1
InChIKeyCWMOWQBYTAUAMO-UHFFFAOYSA-O
XLogP-0.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Amino-2-oxoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 3953305
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide
CID 8717232
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-(1-Azoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 19591889
2-(4-Ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20668354
2-(4-Propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20668355
2-(4-Methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20676097
2-(4-Tert-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20676100
N-methyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20676163

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 20668353) is 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is CCCC[N+]12CC[N+](CC(N)=O)(CC1)CC2.
What is the InChIKey of 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is CWMOWQBYTAUAMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N3O/c1-2-3-4-14-5-8-15(9-6-14,10-7-14)11-12(13)16/h2-11H2,1H3,(H-,13,16)/q+1/p+1.
What are the key properties of 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 227.35 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 20668353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).