2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide

C8H16N3O+ — CID 3953305

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESNC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H15N3O/c9-8(12)7-11-4-1-10(2-5-11)3-6-11/h1-7H2,(H-,9,12)/p+1
InChIKeyWQDCEKLAQGMVAR-UHFFFAOYSA-O
MW170.24 g/mol
LogP-1.38
Rot. Bonds2

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 3953305) has the molecular formula C8H16N3O+ and a molecular weight of 170.24 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID3953305
Molecular FormulaC8H16N3O+
Molecular Weight170.24 g/mol
Exact Mass170.13
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESNC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H15N3O/c9-8(12)7-11-4-1-10(2-5-11)3-6-11/h1-7H2,(H-,9,12)/p+1
InChIKeyWQDCEKLAQGMVAR-UHFFFAOYSA-O
XLogP-1.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 3953305) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide is NC(=O)C[N+]12CCN(CC1)CC2.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is WQDCEKLAQGMVAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15N3O/c9-8(12)7-11-4-1-10(2-5-11)3-6-11/h1-7H2,(H-,9,12)/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 170.24 g/mol, XLogP of -1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 3953305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).