methyl sulfate;19-octadecylheptatriacontan-19-ylazanium

C56H117NO4S — CID 23129653

IUPACmethyl sulfate;19-octadecylheptatriacontan-19-ylazanium
SMILESCCCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C55H113N.CH4O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(56,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-5-6(2,3)4/h4-54,56H2,1-3H3;1H3,(H,2,3,4)
InChIKeyAXFNWWUMWLZALY-UHFFFAOYSA-N
MW900.62 g/mol
LogP19.01
Rot. Bonds52

About methyl sulfate;19-octadecylheptatriacontan-19-ylazanium

methyl sulfate;19-octadecylheptatriacontan-19-ylazanium (PubChem CID 23129653) has the molecular formula C56H117NO4S and a molecular weight of 900.62 g/mol. Its IUPAC name is methyl sulfate;19-octadecylheptatriacontan-19-ylazanium.

Molecular Properties

Compound Namemethyl sulfate;19-octadecylheptatriacontan-19-ylazanium
PubChem CID23129653
Molecular FormulaC56H117NO4S
Molecular Weight900.62 g/mol
Exact Mass899.87
IUPAC Namemethyl sulfate;19-octadecylheptatriacontan-19-ylazanium
SMILESCCCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C55H113N.CH4O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(56,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-5-6(2,3)4/h4-54,56H2,1-3H3;1H3,(H,2,3,4)
InChIKeyAXFNWWUMWLZALY-UHFFFAOYSA-N
XLogP19.01
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.62
LogP ≤ 519.01
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 methyl sulfate;19-octadecylheptatriacontan-19-ylazanium 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 methyl sulfate;19-octadecylheptatriacontan-19-ylazanium?
The IUPAC name of methyl sulfate;19-octadecylheptatriacontan-19-ylazanium (CID 23129653) is methyl sulfate;19-octadecylheptatriacontan-19-ylazanium.
What is the SMILES notation for methyl sulfate;19-octadecylheptatriacontan-19-ylazanium?
The canonical SMILES for methyl sulfate;19-octadecylheptatriacontan-19-ylazanium is CCCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;19-octadecylheptatriacontan-19-ylazanium?
The InChIKey is AXFNWWUMWLZALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H113N.CH4O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(56,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-5-6(2,3)4/h4-54,56H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;19-octadecylheptatriacontan-19-ylazanium?
methyl sulfate;19-octadecylheptatriacontan-19-ylazanium has a molecular weight of 900.62 g/mol, XLogP of 19.01, 52 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;19-octadecylheptatriacontan-19-ylazanium is sourced from PubChem (CID 23129653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).