2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

C11H24F3N2O6S2+ — CID 167547301

IUPAC2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)F.C[N+]1(CCO)CCCC1CCO
InChIInChI=1S/C9H20NO2.C2H4F3NO4S2/c1-10(6-8-12)5-2-3-9(10)4-7-11;1-11(7,8)6-12(9,10)2(3,4)5/h9,11-12H,2-8H2,1H3;6H,1H3/q+1;
InChIKeyBYKMYEWLAACPCC-UHFFFAOYSA-N
MW401.45 g/mol
LogP-0.64
Rot. Bonds6

About 2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (PubChem CID 167547301) has the molecular formula C11H24F3N2O6S2+ and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
PubChem CID167547301
Molecular FormulaC11H24F3N2O6S2+
Molecular Weight401.45 g/mol
Exact Mass401.10
IUPAC Name2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)F.C[N+]1(CCO)CCCC1CCO
InChIInChI=1S/C9H20NO2.C2H4F3NO4S2/c1-10(6-8-12)5-2-3-9(10)4-7-11;1-11(7,8)6-12(9,10)2(3,4)5/h9,11-12H,2-8H2,1H3;6H,1H3/q+1;
InChIKeyBYKMYEWLAACPCC-UHFFFAOYSA-N
XLogP-0.64
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The IUPAC name of 2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (CID 167547301) is 2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for 2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)NS(=O)(=O)C(F)(F)F.C[N+]1(CCO)CCCC1CCO.
What is the InChIKey of 2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The InChIKey is BYKMYEWLAACPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO2.C2H4F3NO4S2/c1-10(6-8-12)5-2-3-9(10)4-7-11;1-11(7,8)6-12(9,10)2(3,4)5/h9,11-12H,2-8H2,1H3;6H,1H3/q+1;.
What are the key properties of 2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide has a molecular weight of 401.45 g/mol, XLogP of -0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-2-yl]ethanol;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 167547301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).