butyl(trihexadecyl)azanium;hydrogen sulfate

C52H109NO4S — CID 140570198

IUPACbutyl(trihexadecyl)azanium;hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC[N+](CCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.O=S(=O)([O-])O
InChIInChI=1S/C52H108N.H2O4S/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-46-50-53(49-12-8-4,51-47-44-41-38-35-32-29-26-23-20-17-14-10-6-2)52-48-45-42-39-36-33-30-27-24-21-18-15-11-7-3;1-5(2,3)4/h5-52H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyJBWAZHBMVIWSGJ-UHFFFAOYSA-M
MW844.51 g/mol
LogP18.05
Rot. Bonds48

About butyl(trihexadecyl)azanium;hydrogen sulfate

butyl(trihexadecyl)azanium;hydrogen sulfate (PubChem CID 140570198) has the molecular formula C52H109NO4S and a molecular weight of 844.51 g/mol. Its IUPAC name is butyl(trihexadecyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Namebutyl(trihexadecyl)azanium;hydrogen sulfate
PubChem CID140570198
Molecular FormulaC52H109NO4S
Molecular Weight844.51 g/mol
Exact Mass843.81
IUPAC Namebutyl(trihexadecyl)azanium;hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC[N+](CCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.O=S(=O)([O-])O
InChIInChI=1S/C52H108N.H2O4S/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-46-50-53(49-12-8-4,51-47-44-41-38-35-32-29-26-23-20-17-14-10-6-2)52-48-45-42-39-36-33-30-27-24-21-18-15-11-7-3;1-5(2,3)4/h5-52H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyJBWAZHBMVIWSGJ-UHFFFAOYSA-M
XLogP18.05
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.51
LogP ≤ 518.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

hydrogen sulfate;tetrabutylazanium
CID 520578
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
ethanesulfonic acid;tetrahexylazanium
CID 87092635
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
CID 11115952
sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163

Frequently Asked Questions

What is the IUPAC name of butyl(trihexadecyl)azanium;hydrogen sulfate?
The IUPAC name of butyl(trihexadecyl)azanium;hydrogen sulfate (CID 140570198) is butyl(trihexadecyl)azanium;hydrogen sulfate.
What is the SMILES notation for butyl(trihexadecyl)azanium;hydrogen sulfate?
The canonical SMILES for butyl(trihexadecyl)azanium;hydrogen sulfate is CCCCCCCCCCCCCCCC[N+](CCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.O=S(=O)([O-])O.
What is the InChIKey of butyl(trihexadecyl)azanium;hydrogen sulfate?
The InChIKey is JBWAZHBMVIWSGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H108N.H2O4S/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-46-50-53(49-12-8-4,51-47-44-41-38-35-32-29-26-23-20-17-14-10-6-2)52-48-45-42-39-36-33-30-27-24-21-18-15-11-7-3;1-5(2,3)4/h5-52H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of butyl(trihexadecyl)azanium;hydrogen sulfate?
butyl(trihexadecyl)azanium;hydrogen sulfate has a molecular weight of 844.51 g/mol, XLogP of 18.05, 48 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(trihexadecyl)azanium;hydrogen sulfate is sourced from PubChem (CID 140570198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).