methyl sulfate;triethyl(methyl)azanium

C8H21NO4S — CID 11990353

IUPACmethyl sulfate;triethyl(methyl)azanium
SMILESCC[N+](C)(CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C7H18N.CH4O4S/c1-5-8(4,6-2)7-3;1-5-6(2,3)4/h5-7H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLNYJYVGUHXQWLO-UHFFFAOYSA-M
MW227.33 g/mol
LogP0.59
Rot. Bonds4

About methyl sulfate;triethyl(methyl)azanium

methyl sulfate;triethyl(methyl)azanium (PubChem CID 11990353) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl sulfate;triethyl(methyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;triethyl(methyl)azanium
PubChem CID11990353
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC Namemethyl sulfate;triethyl(methyl)azanium
SMILESCC[N+](C)(CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C7H18N.CH4O4S/c1-5-8(4,6-2)7-3;1-5-6(2,3)4/h5-7H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLNYJYVGUHXQWLO-UHFFFAOYSA-M
XLogP0.59
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;triethyl(methyl)azanium?
The IUPAC name of methyl sulfate;triethyl(methyl)azanium (CID 11990353) is methyl sulfate;triethyl(methyl)azanium.
What is the SMILES notation for methyl sulfate;triethyl(methyl)azanium?
The canonical SMILES for methyl sulfate;triethyl(methyl)azanium is CC[N+](C)(CC)CC.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;triethyl(methyl)azanium?
The InChIKey is LNYJYVGUHXQWLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N.CH4O4S/c1-5-8(4,6-2)7-3;1-5-6(2,3)4/h5-7H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;triethyl(methyl)azanium?
methyl sulfate;triethyl(methyl)azanium has a molecular weight of 227.33 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;triethyl(methyl)azanium is sourced from PubChem (CID 11990353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).