methyl sulfate;2-octadecylicosylazanium

C39H83NO4S — CID 158226711

IUPACmethyl sulfate;2-octadecylicosylazanium
SMILESCCCCCCCCCCCCCCCCCCC(C[NH3+])CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C38H79N.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h38H,3-37,39H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGDWPNOZESKWCFL-UHFFFAOYSA-N
MW662.16 g/mol
LogP12.24
Rot. Bonds36

About methyl sulfate;2-octadecylicosylazanium

methyl sulfate;2-octadecylicosylazanium (PubChem CID 158226711) has the molecular formula C39H83NO4S and a molecular weight of 662.16 g/mol. Its IUPAC name is methyl sulfate;2-octadecylicosylazanium.

Molecular Properties

Compound Namemethyl sulfate;2-octadecylicosylazanium
PubChem CID158226711
Molecular FormulaC39H83NO4S
Molecular Weight662.16 g/mol
Exact Mass661.60
IUPAC Namemethyl sulfate;2-octadecylicosylazanium
SMILESCCCCCCCCCCCCCCCCCCC(C[NH3+])CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C38H79N.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h38H,3-37,39H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGDWPNOZESKWCFL-UHFFFAOYSA-N
XLogP12.24
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.16
LogP ≤ 512.24
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 methyl sulfate;2-octadecylicosylazanium?
The IUPAC name of methyl sulfate;2-octadecylicosylazanium (CID 158226711) is methyl sulfate;2-octadecylicosylazanium.
What is the SMILES notation for methyl sulfate;2-octadecylicosylazanium?
The canonical SMILES for methyl sulfate;2-octadecylicosylazanium is CCCCCCCCCCCCCCCCCCC(C[NH3+])CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;2-octadecylicosylazanium?
The InChIKey is GDWPNOZESKWCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79N.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h38H,3-37,39H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;2-octadecylicosylazanium?
methyl sulfate;2-octadecylicosylazanium has a molecular weight of 662.16 g/mol, XLogP of 12.24, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;2-octadecylicosylazanium is sourced from PubChem (CID 158226711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).