1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate

C8H17NO5S — CID 19706276

IUPAC1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)CCC(=O)CC1
InChIInChI=1S/C7H14NO.CH4O4S/c1-8(2)5-3-7(9)4-6-8;1-5-6(2,3)4/h3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNFLLHQNFSHCMMS-UHFFFAOYSA-M
MW239.29 g/mol
LogP-0.48
Rot. Bonds1

About 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate

1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate (PubChem CID 19706276) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate
PubChem CID19706276
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)CCC(=O)CC1
InChIInChI=1S/C7H14NO.CH4O4S/c1-8(2)5-3-7(9)4-6-8;1-5-6(2,3)4/h3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNFLLHQNFSHCMMS-UHFFFAOYSA-M
XLogP-0.48
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate?
The IUPAC name of 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate (CID 19706276) is 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate is COS(=O)(=O)[O-].C[N+]1(C)CCC(=O)CC1.
What is the InChIKey of 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate?
The InChIKey is NFLLHQNFSHCMMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14NO.CH4O4S/c1-8(2)5-3-7(9)4-6-8;1-5-6(2,3)4/h3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate?
1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate has a molecular weight of 239.29 g/mol, XLogP of -0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium-4-one;methyl sulfate is sourced from PubChem (CID 19706276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).