ethyl sulfate;triethyl(octadecyl)azanium

C26H57NO4S — CID 22993117

IUPACethyl sulfate;triethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C24H52N.C2H6O4S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(6-2,7-3)8-4;1-2-6-7(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyJZCVWUPRRAZVND-UHFFFAOYSA-M
MW479.81 g/mol
LogP7.61
Rot. Bonds22

About ethyl sulfate;triethyl(octadecyl)azanium

ethyl sulfate;triethyl(octadecyl)azanium (PubChem CID 22993117) has the molecular formula C26H57NO4S and a molecular weight of 479.81 g/mol. Its IUPAC name is ethyl sulfate;triethyl(octadecyl)azanium.

Molecular Properties

Compound Nameethyl sulfate;triethyl(octadecyl)azanium
PubChem CID22993117
Molecular FormulaC26H57NO4S
Molecular Weight479.81 g/mol
Exact Mass479.40
IUPAC Nameethyl sulfate;triethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C24H52N.C2H6O4S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(6-2,7-3)8-4;1-2-6-7(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyJZCVWUPRRAZVND-UHFFFAOYSA-M
XLogP7.61
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl-methyl-propyl-undecylazanium;ethyl sulfate
CID 158020209
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
dodecyl(triethyl)azanium;sulfo sulfate
CID 160799346
ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
CID 89422341
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
dysprosium(3+);ethyl sulfate
CID 57346753
triethyl(tetradecyl)azanium
CID 28911
triethyl(tetracosyl)azanium bromide
CID 153322859
triethyl(octyl)azanium hydroxide
CID 23496315
triethyl(tetradecyl)azanium iodide
CID 87777336
triethyl(tridecyl)azanium bromide
CID 14647396
triethyl(icosyl)azanium chloride
CID 141198165

Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;triethyl(octadecyl)azanium?
The IUPAC name of ethyl sulfate;triethyl(octadecyl)azanium (CID 22993117) is ethyl sulfate;triethyl(octadecyl)azanium.
What is the SMILES notation for ethyl sulfate;triethyl(octadecyl)azanium?
The canonical SMILES for ethyl sulfate;triethyl(octadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;triethyl(octadecyl)azanium?
The InChIKey is JZCVWUPRRAZVND-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52N.C2H6O4S/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(6-2,7-3)8-4;1-2-6-7(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl sulfate;triethyl(octadecyl)azanium?
ethyl sulfate;triethyl(octadecyl)azanium has a molecular weight of 479.81 g/mol, XLogP of 7.61, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;triethyl(octadecyl)azanium is sourced from PubChem (CID 22993117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).