methyl sulfate;trihexyl(methyl)azanium

C20H45NO4S — CID 20570584

IUPACmethyl sulfate;trihexyl(methyl)azanium
SMILESCCCCCC[N+](C)(CCCCCC)CCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C19H42N.CH4O4S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-5-6(2,3)4/h5-19H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDZHTZTKQBNAEBG-UHFFFAOYSA-M
MW395.65 g/mol
LogP5.27
Rot. Bonds16

About methyl sulfate;trihexyl(methyl)azanium

methyl sulfate;trihexyl(methyl)azanium (PubChem CID 20570584) has the molecular formula C20H45NO4S and a molecular weight of 395.65 g/mol. Its IUPAC name is methyl sulfate;trihexyl(methyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trihexyl(methyl)azanium
PubChem CID20570584
Molecular FormulaC20H45NO4S
Molecular Weight395.65 g/mol
Exact Mass395.31
IUPAC Namemethyl sulfate;trihexyl(methyl)azanium
SMILESCCCCCC[N+](C)(CCCCCC)CCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C19H42N.CH4O4S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-5-6(2,3)4/h5-19H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDZHTZTKQBNAEBG-UHFFFAOYSA-M
XLogP5.27
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.65
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;trihexyl(methyl)azanium?
The IUPAC name of methyl sulfate;trihexyl(methyl)azanium (CID 20570584) is methyl sulfate;trihexyl(methyl)azanium.
What is the SMILES notation for methyl sulfate;trihexyl(methyl)azanium?
The canonical SMILES for methyl sulfate;trihexyl(methyl)azanium is CCCCCC[N+](C)(CCCCCC)CCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trihexyl(methyl)azanium?
The InChIKey is DZHTZTKQBNAEBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.CH4O4S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-5-6(2,3)4/h5-19H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;trihexyl(methyl)azanium?
methyl sulfate;trihexyl(methyl)azanium has a molecular weight of 395.65 g/mol, XLogP of 5.27, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trihexyl(methyl)azanium is sourced from PubChem (CID 20570584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).