1-methylpiperidin-1-ium-4-one;methyl sulfate

C7H15NO5S — CID 87565854

IUPAC1-methylpiperidin-1-ium-4-one;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[NH+]1CCC(=O)CC1
InChIInChI=1S/C6H11NO.CH4O4S/c1-7-4-2-6(8)3-5-7;1-5-6(2,3)4/h2-5H2,1H3;1H3,(H,2,3,4)
InChIKeyBAXMERGXWJQWHX-UHFFFAOYSA-N
MW225.27 g/mol
LogP-2.04
Rot. Bonds1

About 1-methylpiperidin-1-ium-4-one;methyl sulfate

1-methylpiperidin-1-ium-4-one;methyl sulfate (PubChem CID 87565854) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-methylpiperidin-1-ium-4-one;methyl sulfate.

Molecular Properties

Compound Name1-methylpiperidin-1-ium-4-one;methyl sulfate
PubChem CID87565854
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name1-methylpiperidin-1-ium-4-one;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[NH+]1CCC(=O)CC1
InChIInChI=1S/C6H11NO.CH4O4S/c1-7-4-2-6(8)3-5-7;1-5-6(2,3)4/h2-5H2,1H3;1H3,(H,2,3,4)
InChIKeyBAXMERGXWJQWHX-UHFFFAOYSA-N
XLogP-2.04
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
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 1-methylpiperidin-1-ium-4-one;methyl sulfate?
The IUPAC name of 1-methylpiperidin-1-ium-4-one;methyl sulfate (CID 87565854) is 1-methylpiperidin-1-ium-4-one;methyl sulfate.
What is the SMILES notation for 1-methylpiperidin-1-ium-4-one;methyl sulfate?
The canonical SMILES for 1-methylpiperidin-1-ium-4-one;methyl sulfate is COS(=O)(=O)[O-].C[NH+]1CCC(=O)CC1.
What is the InChIKey of 1-methylpiperidin-1-ium-4-one;methyl sulfate?
The InChIKey is BAXMERGXWJQWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.CH4O4S/c1-7-4-2-6(8)3-5-7;1-5-6(2,3)4/h2-5H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-methylpiperidin-1-ium-4-one;methyl sulfate?
1-methylpiperidin-1-ium-4-one;methyl sulfate has a molecular weight of 225.27 g/mol, XLogP of -2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-1-ium-4-one;methyl sulfate is sourced from PubChem (CID 87565854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).