dimethyl(tetradecyl)azanium;methyl sulfate

C17H39NO4S — CID 22145045

IUPACdimethyl(tetradecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3;1-5-6(2,3)4/h4-16H2,1-3H3;1H3,(H,2,3,4)
InChIKeySEBRJVFCZKBOTD-UHFFFAOYSA-N
MW353.57 g/mol
LogP2.92
Rot. Bonds14

About dimethyl(tetradecyl)azanium;methyl sulfate

dimethyl(tetradecyl)azanium;methyl sulfate (PubChem CID 22145045) has the molecular formula C17H39NO4S and a molecular weight of 353.57 g/mol. Its IUPAC name is dimethyl(tetradecyl)azanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl(tetradecyl)azanium;methyl sulfate
PubChem CID22145045
Molecular FormulaC17H39NO4S
Molecular Weight353.57 g/mol
Exact Mass353.26
IUPAC Namedimethyl(tetradecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3;1-5-6(2,3)4/h4-16H2,1-3H3;1H3,(H,2,3,4)
InChIKeySEBRJVFCZKBOTD-UHFFFAOYSA-N
XLogP2.92
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.57
LogP ≤ 52.92
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'}

Analyze dimethyl(tetradecyl)azanium;methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl(tetradecyl)azanium;methyl sulfate?
The IUPAC name of dimethyl(tetradecyl)azanium;methyl sulfate (CID 22145045) is dimethyl(tetradecyl)azanium;methyl sulfate.
What is the SMILES notation for dimethyl(tetradecyl)azanium;methyl sulfate?
The canonical SMILES for dimethyl(tetradecyl)azanium;methyl sulfate is CCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of dimethyl(tetradecyl)azanium;methyl sulfate?
The InChIKey is SEBRJVFCZKBOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3;1-5-6(2,3)4/h4-16H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of dimethyl(tetradecyl)azanium;methyl sulfate?
dimethyl(tetradecyl)azanium;methyl sulfate has a molecular weight of 353.57 g/mol, XLogP of 2.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(tetradecyl)azanium;methyl sulfate is sourced from PubChem (CID 22145045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).