didecyl(dimethyl)azanium;methyl sulfate

C23H51NO4S — CID 21195393

IUPACdidecyl(dimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C22H48N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-22H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFKUWPDMMGXHDOB-UHFFFAOYSA-M
MW437.73 g/mol
LogP6.44
Rot. Bonds19

About didecyl(dimethyl)azanium;methyl sulfate

didecyl(dimethyl)azanium;methyl sulfate (PubChem CID 21195393) has the molecular formula C23H51NO4S and a molecular weight of 437.73 g/mol. Its IUPAC name is didecyl(dimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Namedidecyl(dimethyl)azanium;methyl sulfate
PubChem CID21195393
Molecular FormulaC23H51NO4S
Molecular Weight437.73 g/mol
Exact Mass437.35
IUPAC Namedidecyl(dimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C22H48N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-22H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFKUWPDMMGXHDOB-UHFFFAOYSA-M
XLogP6.44
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.73
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze didecyl(dimethyl)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 didecyl(dimethyl)azanium;methyl sulfate?
The IUPAC name of didecyl(dimethyl)azanium;methyl sulfate (CID 21195393) is didecyl(dimethyl)azanium;methyl sulfate.
What is the SMILES notation for didecyl(dimethyl)azanium;methyl sulfate?
The canonical SMILES for didecyl(dimethyl)azanium;methyl sulfate is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of didecyl(dimethyl)azanium;methyl sulfate?
The InChIKey is FKUWPDMMGXHDOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-22H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of didecyl(dimethyl)azanium;methyl sulfate?
didecyl(dimethyl)azanium;methyl sulfate has a molecular weight of 437.73 g/mol, XLogP of 6.44, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl(dimethyl)azanium;methyl sulfate is sourced from PubChem (CID 21195393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).