didodecyl(ethyl)azanium;ethyl sulfate

C28H61NO4S — CID 22993109

IUPACdidodecyl(ethyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH+](CC)CCCCCCCCCCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C26H55N.C2H6O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27(6-3)26-24-22-20-18-16-14-12-10-8-5-2;1-2-6-7(3,4)5/h4-26H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyOFFKFPLCOYVDTL-UHFFFAOYSA-N
MW507.87 g/mol
LogP7.22
Rot. Bonds25

About didodecyl(ethyl)azanium;ethyl sulfate

didodecyl(ethyl)azanium;ethyl sulfate (PubChem CID 22993109) has the molecular formula C28H61NO4S and a molecular weight of 507.87 g/mol. Its IUPAC name is didodecyl(ethyl)azanium;ethyl sulfate.

Molecular Properties

Compound Namedidodecyl(ethyl)azanium;ethyl sulfate
PubChem CID22993109
Molecular FormulaC28H61NO4S
Molecular Weight507.87 g/mol
Exact Mass507.43
IUPAC Namedidodecyl(ethyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH+](CC)CCCCCCCCCCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C26H55N.C2H6O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27(6-3)26-24-22-20-18-16-14-12-10-8-5-2;1-2-6-7(3,4)5/h4-26H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyOFFKFPLCOYVDTL-UHFFFAOYSA-N
XLogP7.22
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.87
LogP ≤ 57.22
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 didodecyl(ethyl)azanium;ethyl 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 didodecyl(ethyl)azanium;ethyl sulfate?
The IUPAC name of didodecyl(ethyl)azanium;ethyl sulfate (CID 22993109) is didodecyl(ethyl)azanium;ethyl sulfate.
What is the SMILES notation for didodecyl(ethyl)azanium;ethyl sulfate?
The canonical SMILES for didodecyl(ethyl)azanium;ethyl sulfate is CCCCCCCCCCCC[NH+](CC)CCCCCCCCCCCC.CCOS(=O)(=O)[O-].
What is the InChIKey of didodecyl(ethyl)azanium;ethyl sulfate?
The InChIKey is OFFKFPLCOYVDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N.C2H6O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27(6-3)26-24-22-20-18-16-14-12-10-8-5-2;1-2-6-7(3,4)5/h4-26H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of didodecyl(ethyl)azanium;ethyl sulfate?
didodecyl(ethyl)azanium;ethyl sulfate has a molecular weight of 507.87 g/mol, XLogP of 7.22, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl(ethyl)azanium;ethyl sulfate is sourced from PubChem (CID 22993109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).