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

C7H15NO5S — CID 143731053

IUPAC1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate
SMILESC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])O
InChIInChI=1S/C7H14NO.H2O4S/c1-8(2)5-3-7(9)4-6-8;1-5(2,3)4/h3-6H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIRWNRKVAYCOLET-UHFFFAOYSA-M
MW225.27 g/mol
LogP-0.57
Rot. Bonds

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

1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate (PubChem CID 143731053) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate
PubChem CID143731053
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate
SMILESC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])O
InChIInChI=1S/C7H14NO.H2O4S/c1-8(2)5-3-7(9)4-6-8;1-5(2,3)4/h3-6H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIRWNRKVAYCOLET-UHFFFAOYSA-M
XLogP-0.57
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;hydrogen sulfate?
The IUPAC name of 1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate (CID 143731053) is 1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate is C[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])O.
What is the InChIKey of 1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate?
The InChIKey is IRWNRKVAYCOLET-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14NO.H2O4S/c1-8(2)5-3-7(9)4-6-8;1-5(2,3)4/h3-6H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate?
1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate has a molecular weight of 225.27 g/mol, XLogP of -0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium-4-one;hydrogen sulfate is sourced from PubChem (CID 143731053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).