dimethyl(16-methylheptadecyl)azanium;methyl sulfate

C21H47NO4S — CID 87327346

IUPACdimethyl(16-methylheptadecyl)azanium;methyl sulfate
SMILESCC(C)CCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C20H43N.CH4O4S/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(3)4;1-5-6(2,3)4/h20H,5-19H2,1-4H3;1H3,(H,2,3,4)
InChIKeyLEDPXZMMRWSUGH-UHFFFAOYSA-N
MW409.68 g/mol
LogP4.34
Rot. Bonds17

About dimethyl(16-methylheptadecyl)azanium;methyl sulfate

dimethyl(16-methylheptadecyl)azanium;methyl sulfate (PubChem CID 87327346) has the molecular formula C21H47NO4S and a molecular weight of 409.68 g/mol. Its IUPAC name is dimethyl(16-methylheptadecyl)azanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl(16-methylheptadecyl)azanium;methyl sulfate
PubChem CID87327346
Molecular FormulaC21H47NO4S
Molecular Weight409.68 g/mol
Exact Mass409.32
IUPAC Namedimethyl(16-methylheptadecyl)azanium;methyl sulfate
SMILESCC(C)CCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C20H43N.CH4O4S/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(3)4;1-5-6(2,3)4/h20H,5-19H2,1-4H3;1H3,(H,2,3,4)
InChIKeyLEDPXZMMRWSUGH-UHFFFAOYSA-N
XLogP4.34
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.68
LogP ≤ 54.34
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(16-methylheptadecyl)azanium;methyl sulfate?
The IUPAC name of dimethyl(16-methylheptadecyl)azanium;methyl sulfate (CID 87327346) is dimethyl(16-methylheptadecyl)azanium;methyl sulfate.
What is the SMILES notation for dimethyl(16-methylheptadecyl)azanium;methyl sulfate?
The canonical SMILES for dimethyl(16-methylheptadecyl)azanium;methyl sulfate is CC(C)CCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of dimethyl(16-methylheptadecyl)azanium;methyl sulfate?
The InChIKey is LEDPXZMMRWSUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.CH4O4S/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(3)4;1-5-6(2,3)4/h20H,5-19H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of dimethyl(16-methylheptadecyl)azanium;methyl sulfate?
dimethyl(16-methylheptadecyl)azanium;methyl sulfate has a molecular weight of 409.68 g/mol, XLogP of 4.34, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(16-methylheptadecyl)azanium;methyl sulfate is sourced from PubChem (CID 87327346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).