1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate

C8H17NO5S — CID 173324950

IUPAC1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate
SMILESCC1CN(C)CCC1=O.COS(=O)(=O)O
InChIInChI=1S/C7H13NO.CH4O4S/c1-6-5-8(2)4-3-7(6)9;1-5-6(2,3)4/h6H,3-5H2,1-2H3;1H3,(H,2,3,4)
InChIKeyDXEVSDVZOGDMBB-UHFFFAOYSA-N
MW239.29 g/mol
LogP-0.04
Rot. Bonds1

About 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate

1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate (PubChem CID 173324950) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate.

Molecular Properties

Compound Name1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate
PubChem CID173324950
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate
SMILESCC1CN(C)CCC1=O.COS(=O)(=O)O
InChIInChI=1S/C7H13NO.CH4O4S/c1-6-5-8(2)4-3-7(6)9;1-5-6(2,3)4/h6H,3-5H2,1-2H3;1H3,(H,2,3,4)
InChIKeyDXEVSDVZOGDMBB-UHFFFAOYSA-N
XLogP-0.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate?
The IUPAC name of 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate (CID 173324950) is 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate.
What is the SMILES notation for 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate?
The canonical SMILES for 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate is CC1CN(C)CCC1=O.COS(=O)(=O)O.
What is the InChIKey of 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate?
The InChIKey is DXEVSDVZOGDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.CH4O4S/c1-6-5-8(2)4-3-7(6)9;1-5-6(2,3)4/h6H,3-5H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate?
1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate has a molecular weight of 239.29 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpiperidin-4-one;methyl hydrogen sulfate is sourced from PubChem (CID 173324950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).