dodecylazanium;ethyl sulfate

C14H33NO4S — CID 22145033

IUPACdodecylazanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=1S/C12H27N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-6-7(3,4)5/h2-13H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyWIAJQPBAHYDRMY-UHFFFAOYSA-N
MW311.49 g/mol
LogP2.63
Rot. Bonds12

About dodecylazanium;ethyl sulfate

dodecylazanium;ethyl sulfate (PubChem CID 22145033) has the molecular formula C14H33NO4S and a molecular weight of 311.49 g/mol. Its IUPAC name is dodecylazanium;ethyl sulfate.

Molecular Properties

Compound Namedodecylazanium;ethyl sulfate
PubChem CID22145033
Molecular FormulaC14H33NO4S
Molecular Weight311.49 g/mol
Exact Mass311.21
IUPAC Namedodecylazanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=1S/C12H27N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-6-7(3,4)5/h2-13H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyWIAJQPBAHYDRMY-UHFFFAOYSA-N
XLogP2.63
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 52.63
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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Related Compounds

Pentadecylammonium methyl sulfate
CID 18691705
Dodecyl ammonium decyl sulfate
CID 129674283
Dodecylammonium dodecyl sulfate
CID 129703371
n-Heptylammonium dodecylsulphate
CID 129713357
Tetradecylammonium dodecylsulfat
CID 129719293
3-(Dodecylazaniumyl)propyl sulfate
CID 135065553
Decyl sulfate;hexadecylazanium
CID 18691706
Hexylazanium;octadecyl sulfate
CID 18691711
Decylazanium;ethyl sulfate
CID 18691714
Hexadecylazanium;octyl sulfate
CID 18691717
Dimethyl(pentadecyl)azanium;ethyl sulfate
CID 18691730
Butylazanium;nonadecyl sulfate
CID 18691747

Frequently Asked Questions

What is the IUPAC name of dodecylazanium;ethyl sulfate?
The IUPAC name of dodecylazanium;ethyl sulfate (CID 22145033) is dodecylazanium;ethyl sulfate.
What is the SMILES notation for dodecylazanium;ethyl sulfate?
The canonical SMILES for dodecylazanium;ethyl sulfate is CCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-].
What is the InChIKey of dodecylazanium;ethyl sulfate?
The InChIKey is WIAJQPBAHYDRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-6-7(3,4)5/h2-13H2,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of dodecylazanium;ethyl sulfate?
dodecylazanium;ethyl sulfate has a molecular weight of 311.49 g/mol, XLogP of 2.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylazanium;ethyl sulfate is sourced from PubChem (CID 22145033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).