3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one

C11H19N2O+ — CID 10958232

IUPAC3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one
SMILESC[N+]1(C)CCN(C2=CC(=O)CC2)CC1
InChIInChI=1S/C11H19N2O/c1-13(2)7-5-12(6-8-13)10-3-4-11(14)9-10/h9H,3-8H2,1-2H3/q+1
InChIKeyPRWKHGJKWOTOCU-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.63
Rot. Bonds1

About 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one

3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one (PubChem CID 10958232) has the molecular formula C11H19N2O+ and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one
PubChem CID10958232
Molecular FormulaC11H19N2O+
Molecular Weight195.29 g/mol
Exact Mass195.15
IUPAC Name3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one
SMILESC[N+]1(C)CCN(C2=CC(=O)CC2)CC1
InChIInChI=1S/C11H19N2O/c1-13(2)7-5-12(6-8-13)10-3-4-11(14)9-10/h9H,3-8H2,1-2H3/q+1
InChIKeyPRWKHGJKWOTOCU-UHFFFAOYSA-N
XLogP0.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one?
The IUPAC name of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one (CID 10958232) is 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one is C[N+]1(C)CCN(C2=CC(=O)CC2)CC1.
What is the InChIKey of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one?
The InChIKey is PRWKHGJKWOTOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O/c1-13(2)7-5-12(6-8-13)10-3-4-11(14)9-10/h9H,3-8H2,1-2H3/q+1.
What are the key properties of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one?
3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one has a molecular weight of 195.29 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 10958232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).