hydrogen sulfate;tris-decyl(ethyl)azanium

C32H69NO4S — CID 140570184

IUPAChydrogen sulfate;tris-decyl(ethyl)azanium
SMILESCCCCCCCCCC[N+](CC)(CCCCCCCCCC)CCCCCCCCCC.O=S(=O)([O-])O
InChIInChI=1S/C32H68N.H2O4S/c1-5-9-12-15-18-21-24-27-30-33(8-4,31-28-25-22-19-16-13-10-6-2)32-29-26-23-20-17-14-11-7-3;1-5(2,3)4/h5-32H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyOFLKJADPMOEFQF-UHFFFAOYSA-M
MW563.97 g/mol
LogP10.25
Rot. Bonds28

About hydrogen sulfate;tris-decyl(ethyl)azanium

hydrogen sulfate;tris-decyl(ethyl)azanium (PubChem CID 140570184) has the molecular formula C32H69NO4S and a molecular weight of 563.97 g/mol. Its IUPAC name is hydrogen sulfate;tris-decyl(ethyl)azanium.

Molecular Properties

Compound Namehydrogen sulfate;tris-decyl(ethyl)azanium
PubChem CID140570184
Molecular FormulaC32H69NO4S
Molecular Weight563.97 g/mol
Exact Mass563.49
IUPAC Namehydrogen sulfate;tris-decyl(ethyl)azanium
SMILESCCCCCCCCCC[N+](CC)(CCCCCCCCCC)CCCCCCCCCC.O=S(=O)([O-])O
InChIInChI=1S/C32H68N.H2O4S/c1-5-9-12-15-18-21-24-27-30-33(8-4,31-28-25-22-19-16-13-10-6-2)32-29-26-23-20-17-14-11-7-3;1-5(2,3)4/h5-32H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyOFLKJADPMOEFQF-UHFFFAOYSA-M
XLogP10.25
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 510.25
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

butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
hydrogen sulfate;tetrabutylazanium
CID 520578
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
ethanesulfonic acid;tetrahexylazanium
CID 87092635
dodecyl(triethyl)azanium;sulfo sulfate
CID 160799346
didecyl-ethyl-octylazanium
CID 172694602
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
ethyl(trihexadecyl)azanium chloride
CID 19896250

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;tris-decyl(ethyl)azanium?
The IUPAC name of hydrogen sulfate;tris-decyl(ethyl)azanium (CID 140570184) is hydrogen sulfate;tris-decyl(ethyl)azanium.
What is the SMILES notation for hydrogen sulfate;tris-decyl(ethyl)azanium?
The canonical SMILES for hydrogen sulfate;tris-decyl(ethyl)azanium is CCCCCCCCCC[N+](CC)(CCCCCCCCCC)CCCCCCCCCC.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;tris-decyl(ethyl)azanium?
The InChIKey is OFLKJADPMOEFQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68N.H2O4S/c1-5-9-12-15-18-21-24-27-30-33(8-4,31-28-25-22-19-16-13-10-6-2)32-29-26-23-20-17-14-11-7-3;1-5(2,3)4/h5-32H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;tris-decyl(ethyl)azanium?
hydrogen sulfate;tris-decyl(ethyl)azanium has a molecular weight of 563.97 g/mol, XLogP of 10.25, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;tris-decyl(ethyl)azanium is sourced from PubChem (CID 140570184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).