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

C11H19IN2O — CID 10958231

IUPAC3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide
SMILESC[N+]1(C)CCN(C2=CC(=O)CC2)CC1.[I-]
InChIInChI=1S/C11H19N2O.HI/c1-13(2)7-5-12(6-8-13)10-3-4-11(14)9-10;/h9H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyIFXIMIWANZICEO-UHFFFAOYSA-M
MW322.19 g/mol
LogP-2.37
Rot. Bonds1

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

3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide (PubChem CID 10958231) has the molecular formula C11H19IN2O and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide.

Molecular Properties

Compound Name3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide
PubChem CID10958231
Molecular FormulaC11H19IN2O
Molecular Weight322.19 g/mol
Exact Mass322.05
IUPAC Name3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide
SMILESC[N+]1(C)CCN(C2=CC(=O)CC2)CC1.[I-]
InChIInChI=1S/C11H19N2O.HI/c1-13(2)7-5-12(6-8-13)10-3-4-11(14)9-10;/h9H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyIFXIMIWANZICEO-UHFFFAOYSA-M
XLogP-2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 5-2.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide?
The IUPAC name of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide (CID 10958231) is 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide.
What is the SMILES notation for 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide?
The canonical SMILES for 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide is C[N+]1(C)CCN(C2=CC(=O)CC2)CC1.[I-].
What is the InChIKey of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide?
The InChIKey is IFXIMIWANZICEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2O.HI/c1-13(2)7-5-12(6-8-13)10-3-4-11(14)9-10;/h9H,3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide?
3-(4,4-dimethylpiperazin-4-ium-1-yl)cyclopent-2-en-1-one iodide has a molecular weight of 322.19 g/mol, XLogP of -2.37, 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 iodide is sourced from PubChem (CID 10958231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).