hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate

C80H183N5O18S4 — CID 11115952

IUPAChydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O.O=S(=O)([O-])OO.O=S(=O)([O-])OO.O=S(=O)([O-])[O-]
InChIInChI=1S/5C16H36N.2H2O5S.2H2O4S/c5*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-6(2,3)4;2*1-5(2,3)4/h5*5-16H2,1-4H3;2*1H,(H,2,3,4);2*(H2,1,2,3,4)/q5*+1;;;;/p-5
InChIKeyIGMBKNUVZFAHJM-UHFFFAOYSA-I
MW1631.63 g/mol
LogP20.56
Rot. Bonds62

About hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate

hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate (PubChem CID 11115952) has the molecular formula C80H183N5O18S4 and a molecular weight of 1631.63 g/mol. Its IUPAC name is hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate.

Molecular Properties

Compound Namehydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
PubChem CID11115952
Molecular FormulaC80H183N5O18S4
Molecular Weight1631.63 g/mol
Exact Mass1630.24
IUPAC Namehydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O.O=S(=O)([O-])OO.O=S(=O)([O-])OO.O=S(=O)([O-])[O-]
InChIInChI=1S/5C16H36N.2H2O5S.2H2O4S/c5*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-6(2,3)4;2*1-5(2,3)4/h5*5-16H2,1-4H3;2*1H,(H,2,3,4);2*(H2,1,2,3,4)/q5*+1;;;;/p-5
InChIKeyIGMBKNUVZFAHJM-UHFFFAOYSA-I
XLogP20.56
TPSA331.01 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds62
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001631.63
LogP ≤ 520.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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CID 520578
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CID 87072761
sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
sulfoazanide;tetrabutylazanium
CID 88740579
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium
CID 173021966
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
dodecyl(triethyl)azanium;sulfo sulfate
CID 160799346

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate?
The IUPAC name of hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate (CID 11115952) is hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate.
What is the SMILES notation for hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate?
The canonical SMILES for hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O.O=S(=O)([O-])OO.O=S(=O)([O-])OO.O=S(=O)([O-])[O-].
What is the InChIKey of hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate?
The InChIKey is IGMBKNUVZFAHJM-UHFFFAOYSA-I. The full InChI is InChI=1S/5C16H36N.2H2O5S.2H2O4S/c5*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-6(2,3)4;2*1-5(2,3)4/h5*5-16H2,1-4H3;2*1H,(H,2,3,4);2*(H2,1,2,3,4)/q5*+1;;;;/p-5.
What are the key properties of hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate?
hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate has a molecular weight of 1631.63 g/mol, XLogP of 20.56, 62 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate is sourced from PubChem (CID 11115952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).