2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol

C13H28NO3S+ — CID 59216606

IUPAC2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol
SMILESCCS(=O)(=O)CC[N+]1(C)CCC(C(C)(C)O)CC1
InChIInChI=1S/C13H28NO3S/c1-5-18(16,17)11-10-14(4)8-6-12(7-9-14)13(2,3)15/h12,15H,5-11H2,1-4H3/q+1
InChIKeyODTMQWWNSGEZER-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.05
Rot. Bonds5

About 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol

2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol (PubChem CID 59216606) has the molecular formula C13H28NO3S+ and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol
PubChem CID59216606
Molecular FormulaC13H28NO3S+
Molecular Weight278.44 g/mol
Exact Mass278.18
IUPAC Name2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol
SMILESCCS(=O)(=O)CC[N+]1(C)CCC(C(C)(C)O)CC1
InChIInChI=1S/C13H28NO3S/c1-5-18(16,17)11-10-14(4)8-6-12(7-9-14)13(2,3)15/h12,15H,5-11H2,1-4H3/q+1
InChIKeyODTMQWWNSGEZER-UHFFFAOYSA-N
XLogP1.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol (CID 59216606) is 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol is CCS(=O)(=O)CC[N+]1(C)CCC(C(C)(C)O)CC1.
What is the InChIKey of 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol?
The InChIKey is ODTMQWWNSGEZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO3S/c1-5-18(16,17)11-10-14(4)8-6-12(7-9-14)13(2,3)15/h12,15H,5-11H2,1-4H3/q+1.
What are the key properties of 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol?
2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol has a molecular weight of 278.44 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol is sourced from PubChem (CID 59216606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).