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

C8H17NO5S — CID 87566214

IUPAC1-ethylpiperidin-1-ium-4-one;methyl sulfate
SMILESCC[NH+]1CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C7H13NO.CH4O4S/c1-2-8-5-3-7(9)4-6-8;1-5-6(2,3)4/h2-6H2,1H3;1H3,(H,2,3,4)
InChIKeyBYINZCNQRINTDJ-UHFFFAOYSA-N
MW239.29 g/mol
LogP-1.65
Rot. Bonds2

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

1-ethylpiperidin-1-ium-4-one;methyl sulfate (PubChem CID 87566214) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 1-ethylpiperidin-1-ium-4-one;methyl sulfate.

Molecular Properties

Compound Name1-ethylpiperidin-1-ium-4-one;methyl sulfate
PubChem CID87566214
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name1-ethylpiperidin-1-ium-4-one;methyl sulfate
SMILESCC[NH+]1CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C7H13NO.CH4O4S/c1-2-8-5-3-7(9)4-6-8;1-5-6(2,3)4/h2-6H2,1H3;1H3,(H,2,3,4)
InChIKeyBYINZCNQRINTDJ-UHFFFAOYSA-N
XLogP-1.65
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-1.65
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-ethylpiperidin-1-ium-4-one;methyl sulfate?
The IUPAC name of 1-ethylpiperidin-1-ium-4-one;methyl sulfate (CID 87566214) is 1-ethylpiperidin-1-ium-4-one;methyl sulfate.
What is the SMILES notation for 1-ethylpiperidin-1-ium-4-one;methyl sulfate?
The canonical SMILES for 1-ethylpiperidin-1-ium-4-one;methyl sulfate is CC[NH+]1CCC(=O)CC1.COS(=O)(=O)[O-].
What is the InChIKey of 1-ethylpiperidin-1-ium-4-one;methyl sulfate?
The InChIKey is BYINZCNQRINTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.CH4O4S/c1-2-8-5-3-7(9)4-6-8;1-5-6(2,3)4/h2-6H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-ethylpiperidin-1-ium-4-one;methyl sulfate?
1-ethylpiperidin-1-ium-4-one;methyl sulfate has a molecular weight of 239.29 g/mol, XLogP of -1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpiperidin-1-ium-4-one;methyl sulfate is sourced from PubChem (CID 87566214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).