2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate

C41H87NO5S — CID 21149708

IUPAC2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C40H84NO.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(4,39-40(3)42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h40,42H,5-39H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJZUPSDSVFJCJBE-UHFFFAOYSA-M
MW706.22 g/mol
LogP12.43
Rot. Bonds37

About 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate

2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate (PubChem CID 21149708) has the molecular formula C41H87NO5S and a molecular weight of 706.22 g/mol. Its IUPAC name is 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate.

Molecular Properties

Compound Name2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate
PubChem CID21149708
Molecular FormulaC41H87NO5S
Molecular Weight706.22 g/mol
Exact Mass705.63
IUPAC Name2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C40H84NO.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(4,39-40(3)42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h40,42H,5-39H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJZUPSDSVFJCJBE-UHFFFAOYSA-M
XLogP12.43
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.22
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-hydroxypropyl-methyl-dioctadecylazanium;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 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate?
The IUPAC name of 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate (CID 21149708) is 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate.
What is the SMILES notation for 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate?
The canonical SMILES for 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC(C)O.COS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate?
The InChIKey is JZUPSDSVFJCJBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H84NO.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(4,39-40(3)42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h40,42H,5-39H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate?
2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate has a molecular weight of 706.22 g/mol, XLogP of 12.43, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-methyl-dioctadecylazanium;methyl sulfate is sourced from PubChem (CID 21149708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).