(1-methylpiperidin-1-ium-4-yl) methanesulfonate

C7H16NO3S+ — CID 4190680

IUPAC(1-methylpiperidin-1-ium-4-yl) methanesulfonate
SMILESC[NH+]1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C7H15NO3S/c1-8-5-3-7(4-6-8)11-12(2,9)10/h7H,3-6H2,1-2H3/p+1
InChIKeyAGCFCASEZOEYBD-UHFFFAOYSA-O
MW194.28 g/mol
LogP-1.36
Rot. Bonds2

About (1-methylpiperidin-1-ium-4-yl) methanesulfonate

(1-methylpiperidin-1-ium-4-yl) methanesulfonate (PubChem CID 4190680) has the molecular formula C7H16NO3S+ and a molecular weight of 194.28 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl) methanesulfonate
PubChem CID4190680
Molecular FormulaC7H16NO3S+
Molecular Weight194.28 g/mol
Exact Mass194.08
IUPAC Name(1-methylpiperidin-1-ium-4-yl) methanesulfonate
SMILESC[NH+]1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C7H15NO3S/c1-8-5-3-7(4-6-8)11-12(2,9)10/h7H,3-6H2,1-2H3/p+1
InChIKeyAGCFCASEZOEYBD-UHFFFAOYSA-O
XLogP-1.36
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-4-yl) methanesulfonate?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl) methanesulfonate (CID 4190680) is (1-methylpiperidin-1-ium-4-yl) methanesulfonate.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl) methanesulfonate?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl) methanesulfonate is C[NH+]1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl) methanesulfonate?
The InChIKey is AGCFCASEZOEYBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO3S/c1-8-5-3-7(4-6-8)11-12(2,9)10/h7H,3-6H2,1-2H3/p+1.
What are the key properties of (1-methylpiperidin-1-ium-4-yl) methanesulfonate?
(1-methylpiperidin-1-ium-4-yl) methanesulfonate has a molecular weight of 194.28 g/mol, XLogP of -1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl) methanesulfonate is sourced from PubChem (CID 4190680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).