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

C9H19N3O+2 — CID 20676097

IUPAC2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESC[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C9H18N3O/c1-11-2-5-12(6-3-11,7-4-11)8-9(10)13/h2-8H2,1H3,(H-,10,13)/q+1/p+1
InChIKeyCKJJSSSJRPNCCK-UHFFFAOYSA-O
MW185.27 g/mol
LogP-1.24
Rot. Bonds2

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

2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 20676097) has the molecular formula C9H19N3O+2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID20676097
Molecular FormulaC9H19N3O+2
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESC[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C9H18N3O/c1-11-2-5-12(6-3-11,7-4-11)8-9(10)13/h2-8H2,1H3,(H-,10,13)/q+1/p+1
InChIKeyCKJJSSSJRPNCCK-UHFFFAOYSA-O
XLogP-1.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-1.24
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of 2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 20676097) is 2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for 2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for 2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is C[N+]12CC[N+](CC(N)=O)(CC1)CC2.
What is the InChIKey of 2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is CKJJSSSJRPNCCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N3O/c1-11-2-5-12(6-3-11,7-4-11)8-9(10)13/h2-8H2,1H3,(H-,10,13)/q+1/p+1.
What are the key properties of 2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 185.27 g/mol, XLogP of -1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 20676097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).