hydrogen sulfate;tetrabutylazanium

C16H37NO4S — CID 520578

IUPAChydrogen sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O
InChIInChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeySHFJWMWCIHQNCP-UHFFFAOYSA-M
MW339.54 g/mol
LogP4.01
Rot. Bonds12

About hydrogen sulfate;tetrabutylazanium

hydrogen sulfate;tetrabutylazanium (PubChem CID 520578) has the molecular formula C16H37NO4S and a molecular weight of 339.54 g/mol. Its IUPAC name is hydrogen sulfate;tetrabutylazanium.

Molecular Properties

Compound Namehydrogen sulfate;tetrabutylazanium
PubChem CID520578
Molecular FormulaC16H37NO4S
Molecular Weight339.54 g/mol
Exact Mass339.24
IUPAC Namehydrogen sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O
InChIInChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeySHFJWMWCIHQNCP-UHFFFAOYSA-M
XLogP4.01
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
CID 11115952
sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
sulfoazanide;tetrabutylazanium
CID 88740579
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
tetrabutylazanium;trifluoromethanesulfonimidate
CID 170352651
ethanesulfonic acid;tetrahexylazanium
CID 87092635
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
fluoro sulfate;tetrabutylazanium
CID 87072761
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;tetrabutylazanium?
The IUPAC name of hydrogen sulfate;tetrabutylazanium (CID 520578) is hydrogen sulfate;tetrabutylazanium.
What is the SMILES notation for hydrogen sulfate;tetrabutylazanium?
The canonical SMILES for hydrogen sulfate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;tetrabutylazanium?
The InChIKey is SHFJWMWCIHQNCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;tetrabutylazanium?
hydrogen sulfate;tetrabutylazanium has a molecular weight of 339.54 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;tetrabutylazanium is sourced from PubChem (CID 520578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).