methyl sulfate;pentadecylazanium

C16H37NO4S — CID 18691705

IUPACmethyl sulfate;pentadecylazanium
SMILESCCCCCCCCCCCCCCC[NH3+].COS(=O)(=O)[O-]
InChIInChI=1S/C15H33N.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16;1-5-6(2,3)4/h2-16H2,1H3;1H3,(H,2,3,4)
InChIKeyYIKBASDXDLACNU-UHFFFAOYSA-N
MW339.54 g/mol
LogP3.41
Rot. Bonds14

About methyl sulfate;pentadecylazanium

methyl sulfate;pentadecylazanium (PubChem CID 18691705) has the molecular formula C16H37NO4S and a molecular weight of 339.54 g/mol. Its IUPAC name is methyl sulfate;pentadecylazanium.

Molecular Properties

Compound Namemethyl sulfate;pentadecylazanium
PubChem CID18691705
Molecular FormulaC16H37NO4S
Molecular Weight339.54 g/mol
Exact Mass339.24
IUPAC Namemethyl sulfate;pentadecylazanium
SMILESCCCCCCCCCCCCCCC[NH3+].COS(=O)(=O)[O-]
InChIInChI=1S/C15H33N.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16;1-5-6(2,3)4/h2-16H2,1H3;1H3,(H,2,3,4)
InChIKeyYIKBASDXDLACNU-UHFFFAOYSA-N
XLogP3.41
TPSA94.07 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 ≤ 53.41
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 methyl sulfate;pentadecylazanium?
The IUPAC name of methyl sulfate;pentadecylazanium (CID 18691705) is methyl sulfate;pentadecylazanium.
What is the SMILES notation for methyl sulfate;pentadecylazanium?
The canonical SMILES for methyl sulfate;pentadecylazanium is CCCCCCCCCCCCCCC[NH3+].COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;pentadecylazanium?
The InChIKey is YIKBASDXDLACNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16;1-5-6(2,3)4/h2-16H2,1H3;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;pentadecylazanium?
methyl sulfate;pentadecylazanium has a molecular weight of 339.54 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;pentadecylazanium is sourced from PubChem (CID 18691705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).