1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate

C8H17NO5S — CID 87618778

IUPAC1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate
SMILESCC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])O
InChIInChI=1S/C8H16NO.H2O4S/c1-3-9(2)6-4-8(10)5-7-9;1-5(2,3)4/h3-7H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyRLKLHGNJVDUDNZ-UHFFFAOYSA-M
MW239.29 g/mol
LogP-0.18
Rot. Bonds1

About 1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate

1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate (PubChem CID 87618778) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate.

Molecular Properties

Compound Name1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate
PubChem CID87618778
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate
SMILESCC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])O
InChIInChI=1S/C8H16NO.H2O4S/c1-3-9(2)6-4-8(10)5-7-9;1-5(2,3)4/h3-7H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyRLKLHGNJVDUDNZ-UHFFFAOYSA-M
XLogP-0.18
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.18
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-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate?
The IUPAC name of 1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate (CID 87618778) is 1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate.
What is the SMILES notation for 1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate?
The canonical SMILES for 1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate is CC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])O.
What is the InChIKey of 1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate?
The InChIKey is RLKLHGNJVDUDNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.H2O4S/c1-3-9(2)6-4-8(10)5-7-9;1-5(2,3)4/h3-7H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate?
1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate has a molecular weight of 239.29 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate is sourced from PubChem (CID 87618778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).