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

C12H21N2O+ — CID 11045953

IUPAC3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one
SMILESC[N+]1(C)CCN(C2=CC(=O)CCC2)CC1
InChIInChI=1S/C12H21N2O/c1-14(2)8-6-13(7-9-14)11-4-3-5-12(15)10-11/h10H,3-9H2,1-2H3/q+1
InChIKeyIMDHNAHBFKYIMT-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.02
Rot. Bonds1

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

3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one (PubChem CID 11045953) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one
PubChem CID11045953
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one
SMILESC[N+]1(C)CCN(C2=CC(=O)CCC2)CC1
InChIInChI=1S/C12H21N2O/c1-14(2)8-6-13(7-9-14)11-4-3-5-12(15)10-11/h10H,3-9H2,1-2H3/q+1
InChIKeyIMDHNAHBFKYIMT-UHFFFAOYSA-N
XLogP1.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.02
H-Bond Donors ≤ 50
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 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one (CID 11045953) is 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one is C[N+]1(C)CCN(C2=CC(=O)CCC2)CC1.
What is the InChIKey of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one?
The InChIKey is IMDHNAHBFKYIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O/c1-14(2)8-6-13(7-9-14)11-4-3-5-12(15)10-11/h10H,3-9H2,1-2H3/q+1.
What are the key properties of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one?
3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one has a molecular weight of 209.31 g/mol, XLogP of 1.02, 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)cyclohex-2-en-1-one is sourced from PubChem (CID 11045953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).