diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate

C39H83NO4S — CID 139716919

IUPACdiethyl(2-hexadecyloctadecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C[NH+](CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C38H79N.CH4O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39(7-3)8-4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-5-6(2,3)4/h38H,5-37H2,1-4H3;1H3,(H,2,3,4)
InChIKeyBHZNBEPAYCRCMI-UHFFFAOYSA-N
MW662.16 g/mol
LogP11.36
Rot. Bonds35

About diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate

diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate (PubChem CID 139716919) has the molecular formula C39H83NO4S and a molecular weight of 662.16 g/mol. Its IUPAC name is diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate.

Molecular Properties

Compound Namediethyl(2-hexadecyloctadecyl)azanium;methyl sulfate
PubChem CID139716919
Molecular FormulaC39H83NO4S
Molecular Weight662.16 g/mol
Exact Mass661.60
IUPAC Namediethyl(2-hexadecyloctadecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C[NH+](CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C38H79N.CH4O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39(7-3)8-4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-5-6(2,3)4/h38H,5-37H2,1-4H3;1H3,(H,2,3,4)
InChIKeyBHZNBEPAYCRCMI-UHFFFAOYSA-N
XLogP11.36
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.16
LogP ≤ 511.36
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 diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate?
The IUPAC name of diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate (CID 139716919) is diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate.
What is the SMILES notation for diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate?
The canonical SMILES for diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C[NH+](CC)CC.COS(=O)(=O)[O-].
What is the InChIKey of diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate?
The InChIKey is BHZNBEPAYCRCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79N.CH4O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39(7-3)8-4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-5-6(2,3)4/h38H,5-37H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate?
diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate has a molecular weight of 662.16 g/mol, XLogP of 11.36, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate is sourced from PubChem (CID 139716919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).