N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

C11H23N3O+2 — CID 20676164

IUPACN,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCN(C)C(=O)C[N+]12CC[N+](C)(CC1)CC2
InChIInChI=1S/C11H23N3O/c1-12(2)11(15)10-14-7-4-13(3,5-8-14)6-9-14/h4-10H2,1-3H3/q+2
InChIKeyZVXGEGCYBITFDL-UHFFFAOYSA-N
MW213.32 g/mol
LogP-0.63
Rot. Bonds2

About N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 20676164) has the molecular formula C11H23N3O+2 and a molecular weight of 213.32 g/mol. Its IUPAC name is N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID20676164
Molecular FormulaC11H23N3O+2
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC NameN,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCN(C)C(=O)C[N+]12CC[N+](C)(CC1)CC2
InChIInChI=1S/C11H23N3O/c1-12(2)11(15)10-14-7-4-13(3,5-8-14)6-9-14/h4-10H2,1-3H3/q+2
InChIKeyZVXGEGCYBITFDL-UHFFFAOYSA-N
XLogP-0.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
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-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 N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 20676164) is N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is CN(C)C(=O)C[N+]12CC[N+](C)(CC1)CC2.
What is the InChIKey of N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is ZVXGEGCYBITFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-12(2)11(15)10-14-7-4-13(3,5-8-14)6-9-14/h4-10H2,1-3H3/q+2.
What are the key properties of N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 213.32 g/mol, XLogP of -0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 20676164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).