2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide

C9H17N2O+ — CID 19591889

IUPAC2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESNC(=O)C[N+]12CCC(CC1)CC2
InChIInChI=1S/C9H16N2O/c10-9(12)7-11-4-1-8(2-5-11)3-6-11/h8H,1-7H2,(H-,10,12)/p+1
InChIKeyWYJJNWYQOBRVEP-UHFFFAOYSA-O
MW169.25 g/mol
LogP0.10
Rot. Bonds2

About 2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide

2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 19591889) has the molecular formula C9H17N2O+ and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound Name2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID19591889
Molecular FormulaC9H17N2O+
Molecular Weight169.25 g/mol
Exact Mass169.13
IUPAC Name2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESNC(=O)C[N+]12CCC(CC1)CC2
InChIInChI=1S/C9H16N2O/c10-9(12)7-11-4-1-8(2-5-11)3-6-11/h8H,1-7H2,(H-,10,12)/p+1
InChIKeyWYJJNWYQOBRVEP-UHFFFAOYSA-O
XLogP0.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.10
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-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 19591889) is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide is NC(=O)C[N+]12CCC(CC1)CC2.
What is the InChIKey of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is WYJJNWYQOBRVEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2O/c10-9(12)7-11-4-1-8(2-5-11)3-6-11/h8H,1-7H2,(H-,10,12)/p+1.
What are the key properties of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 169.25 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 19591889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).