dodecyl(ethyl)azanium;ethyl sulfate

C16H37NO4S — CID 89414483

IUPACdodecyl(ethyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH2+]CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C14H31N.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-4-2;1-2-6-7(3,4)5/h15H,3-14H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyUNVFFUZQGXWAKK-UHFFFAOYSA-N
MW339.54 g/mol
LogP2.97
Rot. Bonds14

About dodecyl(ethyl)azanium;ethyl sulfate

dodecyl(ethyl)azanium;ethyl sulfate (PubChem CID 89414483) has the molecular formula C16H37NO4S and a molecular weight of 339.54 g/mol. Its IUPAC name is dodecyl(ethyl)azanium;ethyl sulfate.

Molecular Properties

Compound Namedodecyl(ethyl)azanium;ethyl sulfate
PubChem CID89414483
Molecular FormulaC16H37NO4S
Molecular Weight339.54 g/mol
Exact Mass339.24
IUPAC Namedodecyl(ethyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH2+]CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C14H31N.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-4-2;1-2-6-7(3,4)5/h15H,3-14H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyUNVFFUZQGXWAKK-UHFFFAOYSA-N
XLogP2.97
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 52.97
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 dodecyl(ethyl)azanium;ethyl sulfate?
The IUPAC name of dodecyl(ethyl)azanium;ethyl sulfate (CID 89414483) is dodecyl(ethyl)azanium;ethyl sulfate.
What is the SMILES notation for dodecyl(ethyl)azanium;ethyl sulfate?
The canonical SMILES for dodecyl(ethyl)azanium;ethyl sulfate is CCCCCCCCCCCC[NH2+]CC.CCOS(=O)(=O)[O-].
What is the InChIKey of dodecyl(ethyl)azanium;ethyl sulfate?
The InChIKey is UNVFFUZQGXWAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-4-2;1-2-6-7(3,4)5/h15H,3-14H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of dodecyl(ethyl)azanium;ethyl sulfate?
dodecyl(ethyl)azanium;ethyl sulfate has a molecular weight of 339.54 g/mol, XLogP of 2.97, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(ethyl)azanium;ethyl sulfate is sourced from PubChem (CID 89414483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).