2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate

C10H22NO3S+ — CID 137445601

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate
SMILESCCS(=O)(=O)OCC[N+]1(C)CCCCC1
InChIInChI=1S/C10H22NO3S/c1-3-15(12,13)14-10-9-11(2)7-5-4-6-8-11/h3-10H2,1-2H3/q+1
InChIKeyWSTOVLHLENYKHU-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.98
Rot. Bonds5

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate

2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate (PubChem CID 137445601) has the molecular formula C10H22NO3S+ and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate
PubChem CID137445601
Molecular FormulaC10H22NO3S+
Molecular Weight236.36 g/mol
Exact Mass236.13
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate
SMILESCCS(=O)(=O)OCC[N+]1(C)CCCCC1
InChIInChI=1S/C10H22NO3S/c1-3-15(12,13)14-10-9-11(2)7-5-4-6-8-11/h3-10H2,1-2H3/q+1
InChIKeyWSTOVLHLENYKHU-UHFFFAOYSA-N
XLogP0.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate
CID 137448390
methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride
CID 90271490
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
CID 3048564
1-methyl-1-(2-propoxyethyl)piperidin-1-ium
CID 69235309
1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium
CID 66652664
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 122553764
1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 170920743
bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium
CID 54613092
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate
CID 162509346
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate (CID 137445601) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate is CCS(=O)(=O)OCC[N+]1(C)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate?
The InChIKey is WSTOVLHLENYKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO3S/c1-3-15(12,13)14-10-9-11(2)7-5-4-6-8-11/h3-10H2,1-2H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate has a molecular weight of 236.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate is sourced from PubChem (CID 137445601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).