methyl sulfate;piperazin-1-ium

C5H14N2O4S — CID 141315812

IUPACmethyl sulfate;piperazin-1-ium
SMILESC1C[NH2+]CCN1.COS(=O)(=O)[O-]
InChIInChI=1S/C4H10N2.CH4O4S/c1-2-6-4-3-5-1;1-5-6(2,3)4/h5-6H,1-4H2;1H3,(H,2,3,4)
InChIKeyIQJMLPYZYITYPJ-UHFFFAOYSA-N
MW198.24 g/mol
LogP-2.75
Rot. Bonds1

About methyl sulfate;piperazin-1-ium

methyl sulfate;piperazin-1-ium (PubChem CID 141315812) has the molecular formula C5H14N2O4S and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl sulfate;piperazin-1-ium.

Molecular Properties

Compound Namemethyl sulfate;piperazin-1-ium
PubChem CID141315812
Molecular FormulaC5H14N2O4S
Molecular Weight198.24 g/mol
Exact Mass198.07
IUPAC Namemethyl sulfate;piperazin-1-ium
SMILESC1C[NH2+]CCN1.COS(=O)(=O)[O-]
InChIInChI=1S/C4H10N2.CH4O4S/c1-2-6-4-3-5-1;1-5-6(2,3)4/h5-6H,1-4H2;1H3,(H,2,3,4)
InChIKeyIQJMLPYZYITYPJ-UHFFFAOYSA-N
XLogP-2.75
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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;piperazin-1-ium?
The IUPAC name of methyl sulfate;piperazin-1-ium (CID 141315812) is methyl sulfate;piperazin-1-ium.
What is the SMILES notation for methyl sulfate;piperazin-1-ium?
The canonical SMILES for methyl sulfate;piperazin-1-ium is C1C[NH2+]CCN1.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;piperazin-1-ium?
The InChIKey is IQJMLPYZYITYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.CH4O4S/c1-2-6-4-3-5-1;1-5-6(2,3)4/h5-6H,1-4H2;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;piperazin-1-ium?
methyl sulfate;piperazin-1-ium has a molecular weight of 198.24 g/mol, XLogP of -2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;piperazin-1-ium is sourced from PubChem (CID 141315812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).