dimethyl(octadecyl)azanium;ethyl sulfate

C22H49NO4S — CID 19437582

IUPACdimethyl(octadecyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C20H43N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-6-7(3,4)5/h4-20H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeySLTAYIGUHDRRJW-UHFFFAOYSA-N
MW423.70 g/mol
LogP4.88
Rot. Bonds19

About dimethyl(octadecyl)azanium;ethyl sulfate

dimethyl(octadecyl)azanium;ethyl sulfate (PubChem CID 19437582) has the molecular formula C22H49NO4S and a molecular weight of 423.70 g/mol. Its IUPAC name is dimethyl(octadecyl)azanium;ethyl sulfate.

Molecular Properties

Compound Namedimethyl(octadecyl)azanium;ethyl sulfate
PubChem CID19437582
Molecular FormulaC22H49NO4S
Molecular Weight423.70 g/mol
Exact Mass423.34
IUPAC Namedimethyl(octadecyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C20H43N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-6-7(3,4)5/h4-20H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeySLTAYIGUHDRRJW-UHFFFAOYSA-N
XLogP4.88
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.70
LogP ≤ 54.88
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 dimethyl(octadecyl)azanium;ethyl sulfate?
The IUPAC name of dimethyl(octadecyl)azanium;ethyl sulfate (CID 19437582) is dimethyl(octadecyl)azanium;ethyl sulfate.
What is the SMILES notation for dimethyl(octadecyl)azanium;ethyl sulfate?
The canonical SMILES for dimethyl(octadecyl)azanium;ethyl sulfate is CCCCCCCCCCCCCCCCCC[NH+](C)C.CCOS(=O)(=O)[O-].
What is the InChIKey of dimethyl(octadecyl)azanium;ethyl sulfate?
The InChIKey is SLTAYIGUHDRRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-6-7(3,4)5/h4-20H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of dimethyl(octadecyl)azanium;ethyl sulfate?
dimethyl(octadecyl)azanium;ethyl sulfate has a molecular weight of 423.70 g/mol, XLogP of 4.88, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(octadecyl)azanium;ethyl sulfate is sourced from PubChem (CID 19437582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).