1-methylpiperidin-4-one;sulfuric acid

C6H13NO5S — CID 155024091

IUPAC1-methylpiperidin-4-one;sulfuric acid
SMILESCN1CCC(=O)CC1.O=S(=O)(O)O
InChIInChI=1S/C6H11NO.H2O4S/c1-7-4-2-6(8)3-5-7;1-5(2,3)4/h2-5H2,1H3;(H2,1,2,3,4)
InChIKeyKAHBZSKVDJTULL-UHFFFAOYSA-N
MW211.24 g/mol
LogP-0.37
Rot. Bonds

About 1-methylpiperidin-4-one;sulfuric acid

1-methylpiperidin-4-one;sulfuric acid (PubChem CID 155024091) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is 1-methylpiperidin-4-one;sulfuric acid.

Molecular Properties

Compound Name1-methylpiperidin-4-one;sulfuric acid
PubChem CID155024091
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Name1-methylpiperidin-4-one;sulfuric acid
SMILESCN1CCC(=O)CC1.O=S(=O)(O)O
InChIInChI=1S/C6H11NO.H2O4S/c1-7-4-2-6(8)3-5-7;1-5(2,3)4/h2-5H2,1H3;(H2,1,2,3,4)
InChIKeyKAHBZSKVDJTULL-UHFFFAOYSA-N
XLogP-0.37
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methylpiperidin-4-one;trifluoromethanesulfonic acid
CID 155024108
1,1-Dimethyl-4-oxo-piperidinium methylsulfate
CID 19706276
1-Methylpiperidin-4-one;hydrate
CID 22079535
N,N-dimethyl-4-oxopiperidine-1-sulfonamide
CID 28753772
4-Oxopiperidine-1-sulfonic acid
CID 68566629
1,1-Dibutylpiperidin-1-ium-4-one;methyl sulfate
CID 87566504
1,1-Dipropylpiperidin-1-ium-4-one;methyl sulfate
CID 87567147
1,1-Diethylpiperidin-1-ium-4-one;methyl sulfate
CID 87567173
1-Ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate
CID 87618718
1-Ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate
CID 87618778
1,1-Dimethylpiperidin-1-ium-4-one;hydrogen sulfate
CID 143731053
Methanesulfonic acid;1-methylpiperidin-4-one
CID 155024121

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidin-4-one;sulfuric acid?
The IUPAC name of 1-methylpiperidin-4-one;sulfuric acid (CID 155024091) is 1-methylpiperidin-4-one;sulfuric acid.
What is the SMILES notation for 1-methylpiperidin-4-one;sulfuric acid?
The canonical SMILES for 1-methylpiperidin-4-one;sulfuric acid is CN1CCC(=O)CC1.O=S(=O)(O)O.
What is the InChIKey of 1-methylpiperidin-4-one;sulfuric acid?
The InChIKey is KAHBZSKVDJTULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.H2O4S/c1-7-4-2-6(8)3-5-7;1-5(2,3)4/h2-5H2,1H3;(H2,1,2,3,4).
What are the key properties of 1-methylpiperidin-4-one;sulfuric acid?
1-methylpiperidin-4-one;sulfuric acid has a molecular weight of 211.24 g/mol, XLogP of -0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-4-one;sulfuric acid is sourced from PubChem (CID 155024091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).