1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide

C8H17IN2O — CID 22405168

IUPAC1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide
SMILESCC(=O)C1CNCC[N+]1(C)C.[I-]
InChIInChI=1S/C8H17N2O.HI/c1-7(11)8-6-9-4-5-10(8,2)3;/h8-9H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyXFGVAQSVPNELSI-UHFFFAOYSA-M
MW284.14 g/mol
LogP-3.37
Rot. Bonds1

About 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide

1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide (PubChem CID 22405168) has the molecular formula C8H17IN2O and a molecular weight of 284.14 g/mol. Its IUPAC name is 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide.

Molecular Properties

Compound Name1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide
PubChem CID22405168
Molecular FormulaC8H17IN2O
Molecular Weight284.14 g/mol
Exact Mass284.04
IUPAC Name1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide
SMILESCC(=O)C1CNCC[N+]1(C)C.[I-]
InChIInChI=1S/C8H17N2O.HI/c1-7(11)8-6-9-4-5-10(8,2)3;/h8-9H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyXFGVAQSVPNELSI-UHFFFAOYSA-M
XLogP-3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 5-3.37
H-Bond Donors ≤ 51
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 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide?
The IUPAC name of 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide (CID 22405168) is 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide.
What is the SMILES notation for 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide?
The canonical SMILES for 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide is CC(=O)C1CNCC[N+]1(C)C.[I-].
What is the InChIKey of 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide?
The InChIKey is XFGVAQSVPNELSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2O.HI/c1-7(11)8-6-9-4-5-10(8,2)3;/h8-9H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide?
1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide has a molecular weight of 284.14 g/mol, XLogP of -3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethylpiperazin-1-ium-2-yl)ethanone iodide is sourced from PubChem (CID 22405168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).