[1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium

C9H14F6N2O5S2+2 — CID 87777786

IUPAC[1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESC[N+]1(CC(O)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C9H13F6N2O5S2/c1-17(4-2-3-5-17)6-7(18)16(23(19,20)8(10,11)12)24(21,22)9(13,14)15/h2-6H2,1H3/q+1/p+1
InChIKeyMYUAQLLNEFRSFY-UHFFFAOYSA-O
MW408.34 g/mol
LogP0.89
Rot. Bonds4

About [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium

[1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium (PubChem CID 87777786) has the molecular formula C9H14F6N2O5S2+2 and a molecular weight of 408.34 g/mol. Its IUPAC name is [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name[1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium
PubChem CID87777786
Molecular FormulaC9H14F6N2O5S2+2
Molecular Weight408.34 g/mol
Exact Mass408.02
IUPAC Name[1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESC[N+]1(CC(O)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C9H13F6N2O5S2/c1-17(4-2-3-5-17)6-7(18)16(23(19,20)8(10,11)12)24(21,22)9(13,14)15/h2-6H2,1H3/q+1/p+1
InChIKeyMYUAQLLNEFRSFY-UHFFFAOYSA-O
XLogP0.89
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)amide
CID 131742275
[1-Hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium
CID 87778679
Bis(trifluoromethylsulfonyl)azanide;2-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]ethanol
CID 162768224

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium?
The IUPAC name of [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium (CID 87777786) is [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium?
The canonical SMILES for [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium is C[N+]1(CC(O)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium?
The InChIKey is MYUAQLLNEFRSFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13F6N2O5S2/c1-17(4-2-3-5-17)6-7(18)16(23(19,20)8(10,11)12)24(21,22)9(13,14)15/h2-6H2,1H3/q+1/p+1.
What are the key properties of [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium?
[1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium has a molecular weight of 408.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(1-methylpyrrolidin-1-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 87777786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).