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

C9H19NO5S — CID 87618718

IUPAC1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate
SMILESCC[N+]1(C)CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C8H16NO.CH4O4S/c1-3-9(2)6-4-8(10)5-7-9;1-5-6(2,3)4/h3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLCGMSRYBSCETTK-UHFFFAOYSA-M
MW253.32 g/mol
LogP-0.09
Rot. Bonds2

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

1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate (PubChem CID 87618718) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate.

Molecular Properties

Compound Name1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate
PubChem CID87618718
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate
SMILESCC[N+]1(C)CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C8H16NO.CH4O4S/c1-3-9(2)6-4-8(10)5-7-9;1-5-6(2,3)4/h3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLCGMSRYBSCETTK-UHFFFAOYSA-M
XLogP-0.09
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 5-0.09
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-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate?
The IUPAC name of 1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate (CID 87618718) is 1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate.
What is the SMILES notation for 1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate?
The canonical SMILES for 1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate is CC[N+]1(C)CCC(=O)CC1.COS(=O)(=O)[O-].
What is the InChIKey of 1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate?
The InChIKey is LCGMSRYBSCETTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.CH4O4S/c1-3-9(2)6-4-8(10)5-7-9;1-5-6(2,3)4/h3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate?
1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate has a molecular weight of 253.32 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpiperidin-1-ium-4-one;methyl sulfate is sourced from PubChem (CID 87618718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).