dimethyl(pentadecyl)azanium;ethyl sulfate

C19H43NO4S — CID 18691730

IUPACdimethyl(pentadecyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCC[NH+](C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C17H37N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3;1-2-6-7(3,4)5/h4-17H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyJEYWQPZZACBEEY-UHFFFAOYSA-N
MW381.62 g/mol
LogP3.71
Rot. Bonds16

About dimethyl(pentadecyl)azanium;ethyl sulfate

dimethyl(pentadecyl)azanium;ethyl sulfate (PubChem CID 18691730) has the molecular formula C19H43NO4S and a molecular weight of 381.62 g/mol. Its IUPAC name is dimethyl(pentadecyl)azanium;ethyl sulfate.

Molecular Properties

Compound Namedimethyl(pentadecyl)azanium;ethyl sulfate
PubChem CID18691730
Molecular FormulaC19H43NO4S
Molecular Weight381.62 g/mol
Exact Mass381.29
IUPAC Namedimethyl(pentadecyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCC[NH+](C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C17H37N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3;1-2-6-7(3,4)5/h4-17H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyJEYWQPZZACBEEY-UHFFFAOYSA-N
XLogP3.71
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.62
LogP ≤ 53.71
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(pentadecyl)azanium;ethyl sulfate?
The IUPAC name of dimethyl(pentadecyl)azanium;ethyl sulfate (CID 18691730) is dimethyl(pentadecyl)azanium;ethyl sulfate.
What is the SMILES notation for dimethyl(pentadecyl)azanium;ethyl sulfate?
The canonical SMILES for dimethyl(pentadecyl)azanium;ethyl sulfate is CCCCCCCCCCCCCCC[NH+](C)C.CCOS(=O)(=O)[O-].
What is the InChIKey of dimethyl(pentadecyl)azanium;ethyl sulfate?
The InChIKey is JEYWQPZZACBEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3;1-2-6-7(3,4)5/h4-17H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of dimethyl(pentadecyl)azanium;ethyl sulfate?
dimethyl(pentadecyl)azanium;ethyl sulfate has a molecular weight of 381.62 g/mol, XLogP of 3.71, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(pentadecyl)azanium;ethyl sulfate is sourced from PubChem (CID 18691730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).