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

C12H21IN2O — CID 11045952

IUPAC3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide
SMILESC[N+]1(C)CCN(C2=CC(=O)CCC2)CC1.[I-]
InChIInChI=1S/C12H21N2O.HI/c1-14(2)8-6-13(7-9-14)11-4-3-5-12(15)10-11;/h10H,3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyPQZXWXHCEIMPKF-UHFFFAOYSA-M
MW336.22 g/mol
LogP-1.98
Rot. Bonds1

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

3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide (PubChem CID 11045952) has the molecular formula C12H21IN2O and a molecular weight of 336.22 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide.

Molecular Properties

Compound Name3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide
PubChem CID11045952
Molecular FormulaC12H21IN2O
Molecular Weight336.22 g/mol
Exact Mass336.07
IUPAC Name3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide
SMILESC[N+]1(C)CCN(C2=CC(=O)CCC2)CC1.[I-]
InChIInChI=1S/C12H21N2O.HI/c1-14(2)8-6-13(7-9-14)11-4-3-5-12(15)10-11;/h10H,3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyPQZXWXHCEIMPKF-UHFFFAOYSA-M
XLogP-1.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide 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)cyclohex-2-en-1-one iodide?
The IUPAC name of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide (CID 11045952) is 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide.
What is the SMILES notation for 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide?
The canonical SMILES for 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide is C[N+]1(C)CCN(C2=CC(=O)CCC2)CC1.[I-].
What is the InChIKey of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide?
The InChIKey is PQZXWXHCEIMPKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N2O.HI/c1-14(2)8-6-13(7-9-14)11-4-3-5-12(15)10-11;/h10H,3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide?
3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide has a molecular weight of 336.22 g/mol, XLogP of -1.98, 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 iodide is sourced from PubChem (CID 11045952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).