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

C12H23N4O+ — CID 59839611

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone
SMILESO=C(C[N+]12CCN(CC1)CC2)N1CCNCC1
InChIInChI=1S/C12H23N4O/c17-12(15-3-1-13-2-4-15)11-16-8-5-14(6-9-16)7-10-16/h13H,1-11H2/q+1
InChIKeyTWNODNSZEWMAQB-UHFFFAOYSA-N
MW239.34 g/mol
LogP-1.44
Rot. Bonds2

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

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone (PubChem CID 59839611) has the molecular formula C12H23N4O+ and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone
PubChem CID59839611
Molecular FormulaC12H23N4O+
Molecular Weight239.34 g/mol
Exact Mass239.19
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone
SMILESO=C(C[N+]12CCN(CC1)CC2)N1CCNCC1
InChIInChI=1S/C12H23N4O/c17-12(15-3-1-13-2-4-15)11-16-8-5-14(6-9-16)7-10-16/h13H,1-11H2/q+1
InChIKeyTWNODNSZEWMAQB-UHFFFAOYSA-N
XLogP-1.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-piperazin-1-ylethanone?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone (CID 59839611) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone is O=C(C[N+]12CCN(CC1)CC2)N1CCNCC1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone?
The InChIKey is TWNODNSZEWMAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N4O/c17-12(15-3-1-13-2-4-15)11-16-8-5-14(6-9-16)7-10-16/h13H,1-11H2/q+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone has a molecular weight of 239.34 g/mol, XLogP of -1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-piperazin-1-ylethanone is sourced from PubChem (CID 59839611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).