1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate

C9H19NO4S — CID 87619838

IUPAC1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate
SMILESCC[N+]1(C)CCC(=O)CC1.CS(=O)(=O)[O-]
InChIInChI=1S/C8H16NO.CH4O3S/c1-3-9(2)6-4-8(10)5-7-9;1-5(2,3)4/h3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBBMMSWIDXSXTAF-UHFFFAOYSA-M
MW237.32 g/mol
LogP-0.02
Rot. Bonds1

About 1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate

1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate (PubChem CID 87619838) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate.

Molecular Properties

Compound Name1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate
PubChem CID87619838
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate
SMILESCC[N+]1(C)CCC(=O)CC1.CS(=O)(=O)[O-]
InChIInChI=1S/C8H16NO.CH4O3S/c1-3-9(2)6-4-8(10)5-7-9;1-5(2,3)4/h3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBBMMSWIDXSXTAF-UHFFFAOYSA-M
XLogP-0.02
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate?
The IUPAC name of 1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate (CID 87619838) is 1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate.
What is the SMILES notation for 1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate?
The canonical SMILES for 1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate is CC[N+]1(C)CCC(=O)CC1.CS(=O)(=O)[O-].
What is the InChIKey of 1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate?
The InChIKey is BBMMSWIDXSXTAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.CH4O3S/c1-3-9(2)6-4-8(10)5-7-9;1-5(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;methanesulfonate?
1-ethyl-1-methylpiperidin-1-ium-4-one;methanesulfonate has a molecular weight of 237.32 g/mol, XLogP of -0.02, 1 rotatable bonds, 0 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;methanesulfonate is sourced from PubChem (CID 87619838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).