diethyl(tetradecyl)azanium;ethyl sulfate

C20H45NO4S — CID 22912591

IUPACdiethyl(tetradecyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCC[NH+](CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H39N.C2H6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(5-2)6-3;1-2-6-7(3,4)5/h4-18H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyPNRWGYOZXARJFH-UHFFFAOYSA-N
MW395.65 g/mol
LogP4.10
Rot. Bonds17

About diethyl(tetradecyl)azanium;ethyl sulfate

diethyl(tetradecyl)azanium;ethyl sulfate (PubChem CID 22912591) has the molecular formula C20H45NO4S and a molecular weight of 395.65 g/mol. Its IUPAC name is diethyl(tetradecyl)azanium;ethyl sulfate.

Molecular Properties

Compound Namediethyl(tetradecyl)azanium;ethyl sulfate
PubChem CID22912591
Molecular FormulaC20H45NO4S
Molecular Weight395.65 g/mol
Exact Mass395.31
IUPAC Namediethyl(tetradecyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCC[NH+](CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H39N.C2H6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(5-2)6-3;1-2-6-7(3,4)5/h4-18H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyPNRWGYOZXARJFH-UHFFFAOYSA-N
XLogP4.10
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl(tetradecyl)azanium;ethyl sulfate?
The IUPAC name of diethyl(tetradecyl)azanium;ethyl sulfate (CID 22912591) is diethyl(tetradecyl)azanium;ethyl sulfate.
What is the SMILES notation for diethyl(tetradecyl)azanium;ethyl sulfate?
The canonical SMILES for diethyl(tetradecyl)azanium;ethyl sulfate is CCCCCCCCCCCCCC[NH+](CC)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of diethyl(tetradecyl)azanium;ethyl sulfate?
The InChIKey is PNRWGYOZXARJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C2H6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(5-2)6-3;1-2-6-7(3,4)5/h4-18H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of diethyl(tetradecyl)azanium;ethyl sulfate?
diethyl(tetradecyl)azanium;ethyl sulfate has a molecular weight of 395.65 g/mol, XLogP of 4.10, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(tetradecyl)azanium;ethyl sulfate is sourced from PubChem (CID 22912591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).