potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium

C16H38KNO6S+2 — CID 173021966

IUPACpotassium;hydroperoxy hydrogen sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)OOO.[K+]
InChIInChI=1S/C16H36N.K.H2O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;1-5-6-7(2,3)4/h5-16H2,1-4H3;;1H,(H,2,3,4)/q2*+1;
InChIKeyYHYUAWCXJVBIRI-UHFFFAOYSA-N
MW411.65 g/mol
LogP1.22
Rot. Bonds14

About potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium

potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium (PubChem CID 173021966) has the molecular formula C16H38KNO6S+2 and a molecular weight of 411.65 g/mol. Its IUPAC name is potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium.

Molecular Properties

Compound Namepotassium;hydroperoxy hydrogen sulfate;tetrabutylazanium
PubChem CID173021966
Molecular FormulaC16H38KNO6S+2
Molecular Weight411.65 g/mol
Exact Mass411.20
IUPAC Namepotassium;hydroperoxy hydrogen sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)OOO.[K+]
InChIInChI=1S/C16H36N.K.H2O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;1-5-6-7(2,3)4/h5-16H2,1-4H3;;1H,(H,2,3,4)/q2*+1;
InChIKeyYHYUAWCXJVBIRI-UHFFFAOYSA-N
XLogP1.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.65
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 175178056
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CID 520578
sulfoazanide;tetrabutylazanium
CID 88740579
hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
CID 11115952
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
ethanesulfonic acid;tetrahexylazanium
CID 87092635
ethyl hydrogen sulfate;tributyl(ethyl)azanium
CID 158231583
potassium;tetrabutylazanium;diiodide
CID 144841578
tributyl(sulfomethyl)azanium bromide
CID 175342911
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium
CID 159421082
potassium;hydride;tetrabutylazanium;hydrobromide
CID 174918225
tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374

Frequently Asked Questions

What is the IUPAC name of potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium?
The IUPAC name of potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium (CID 173021966) is potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium.
What is the SMILES notation for potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium?
The canonical SMILES for potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)OOO.[K+].
What is the InChIKey of potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium?
The InChIKey is YHYUAWCXJVBIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.K.H2O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;1-5-6-7(2,3)4/h5-16H2,1-4H3;;1H,(H,2,3,4)/q2*+1;.
What are the key properties of potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium?
potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium has a molecular weight of 411.65 g/mol, XLogP of 1.22, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium is sourced from PubChem (CID 173021966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).