methyl sulfate;tributyl(methyl)azanium

C14H33NO4S — CID 11045164

IUPACmethyl sulfate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.CH4O4S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5-6(2,3)4/h5-13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFIMHASWLGDDANN-UHFFFAOYSA-M
MW311.49 g/mol
LogP2.93
Rot. Bonds10

About methyl sulfate;tributyl(methyl)azanium

methyl sulfate;tributyl(methyl)azanium (PubChem CID 11045164) has the molecular formula C14H33NO4S and a molecular weight of 311.49 g/mol. Its IUPAC name is methyl sulfate;tributyl(methyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;tributyl(methyl)azanium
PubChem CID11045164
Molecular FormulaC14H33NO4S
Molecular Weight311.49 g/mol
Exact Mass311.21
IUPAC Namemethyl sulfate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.CH4O4S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5-6(2,3)4/h5-13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFIMHASWLGDDANN-UHFFFAOYSA-M
XLogP2.93
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

Tetrabutylammonium hydrogen sulfate
CID 94433
Bis(tetrabutylammonium) sulphate
CID 11433187
1-Butanaminium, N,N-dibutyl-N-ethyl-, ethyl sulfate (1:1)
CID 106489
1-Butanaminium, N,N-dibutyl-N-ethyl-, sulfate (1:1)
CID 106488
Tetrabutylammonium sulfate
CID 11405013
Triethylmethylammonium methylsulfate
CID 11990353
Hydroxy sulfate;tetrabutylazanium
CID 9928603
propyl-N,N,N-trimethylammonium methyl sulfate
CID 18752346
Trihexylmethylammonium methylsulfate
CID 20570584
Methyl sulfate;methyl(tripropyl)azanium
CID 20570585
Tetrabutylammonium methyl sulfate
CID 21900161
Bis(N,N-dibutyl-N-methylbutan-1-aminium) sulfate
CID 71401530

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;tributyl(methyl)azanium?
The IUPAC name of methyl sulfate;tributyl(methyl)azanium (CID 11045164) is methyl sulfate;tributyl(methyl)azanium.
What is the SMILES notation for methyl sulfate;tributyl(methyl)azanium?
The canonical SMILES for methyl sulfate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;tributyl(methyl)azanium?
The InChIKey is FIMHASWLGDDANN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.CH4O4S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5-6(2,3)4/h5-13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;tributyl(methyl)azanium?
methyl sulfate;tributyl(methyl)azanium has a molecular weight of 311.49 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;tributyl(methyl)azanium is sourced from PubChem (CID 11045164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).