1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium

C13H27N2+ — CID 123280661

IUPAC1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium
SMILESCC1CCN[N+]1(C)C1CCCCCCC1
InChIInChI=1S/C13H27N2/c1-12-10-11-14-15(12,2)13-8-6-4-3-5-7-9-13/h12-14H,3-11H2,1-2H3/q+1
InChIKeyYDIOMEIPLKJUFK-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.84
Rot. Bonds1

About 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium

1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium (PubChem CID 123280661) has the molecular formula C13H27N2+ and a molecular weight of 211.37 g/mol. Its IUPAC name is 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium.

Molecular Properties

Compound Name1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium
PubChem CID123280661
Molecular FormulaC13H27N2+
Molecular Weight211.37 g/mol
Exact Mass211.22
IUPAC Name1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium
SMILESCC1CCN[N+]1(C)C1CCCCCCC1
InChIInChI=1S/C13H27N2/c1-12-10-11-14-15(12,2)13-8-6-4-3-5-7-9-13/h12-14H,3-11H2,1-2H3/q+1
InChIKeyYDIOMEIPLKJUFK-UHFFFAOYSA-N
XLogP2.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-methylazonane
CID 89251055
1-cyclopentyl-1-methylpyrrolidin-1-ium iodide
CID 118976632
(1S,11S)-11-methyl-11-azoniatricyclo[4.4.1.03,11]undecane
CID 170413130
1,2-dimethylcyclononadecane
CID 123549851
1,2-dimethylcycloicosane
CID 123296856
cyclohexane;methylcyclopentane
CID 20788572
1,6-dimethylcycloundecane
CID 91298161
(2S,6S)-1-ethyl-1,2,6-trimethylpiperidin-1-ium
CID 129388701

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium?
The IUPAC name of 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium (CID 123280661) is 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium.
What is the SMILES notation for 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium?
The canonical SMILES for 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium is CC1CCN[N+]1(C)C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium?
The InChIKey is YDIOMEIPLKJUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2/c1-12-10-11-14-15(12,2)13-8-6-4-3-5-7-9-13/h12-14H,3-11H2,1-2H3/q+1.
What are the key properties of 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium?
1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium has a molecular weight of 211.37 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium is sourced from PubChem (CID 123280661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).