18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate

C53H111NO4S — CID 156693131

IUPAC18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C52H107N.CH4O4S/c1-5-7-9-11-13-15-17-19-24-28-32-36-40-44-48-52(49-45-41-37-33-29-25-20-18-16-14-12-10-8-6-2)50-46-42-38-34-30-26-22-21-23-27-31-35-39-43-47-51-53(3)4;1-5-6(2,3)4/h52H,5-51H2,1-4H3;1H3,(H,2,3,4)
InChIKeyAUODYEIMZLJPIX-UHFFFAOYSA-N
MW858.54 g/mol
LogP16.82
Rot. Bonds49

About 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate

18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate (PubChem CID 156693131) has the molecular formula C53H111NO4S and a molecular weight of 858.54 g/mol. Its IUPAC name is 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Name18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate
PubChem CID156693131
Molecular FormulaC53H111NO4S
Molecular Weight858.54 g/mol
Exact Mass857.82
IUPAC Name18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C52H107N.CH4O4S/c1-5-7-9-11-13-15-17-19-24-28-32-36-40-44-48-52(49-45-41-37-33-29-25-20-18-16-14-12-10-8-6-2)50-46-42-38-34-30-26-22-21-23-27-31-35-39-43-47-51-53(3)4;1-5-6(2,3)4/h52H,5-51H2,1-4H3;1H3,(H,2,3,4)
InChIKeyAUODYEIMZLJPIX-UHFFFAOYSA-N
XLogP16.82
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.54
LogP ≤ 516.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate?
The IUPAC name of 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate (CID 156693131) is 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate.
What is the SMILES notation for 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate?
The canonical SMILES for 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate?
The InChIKey is AUODYEIMZLJPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H107N.CH4O4S/c1-5-7-9-11-13-15-17-19-24-28-32-36-40-44-48-52(49-45-41-37-33-29-25-20-18-16-14-12-10-8-6-2)50-46-42-38-34-30-26-22-21-23-27-31-35-39-43-47-51-53(3)4;1-5-6(2,3)4/h52H,5-51H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate?
18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate has a molecular weight of 858.54 g/mol, XLogP of 16.82, 49 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate is sourced from PubChem (CID 156693131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).