1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate

C9H18F3NO4S — CID 122553764

IUPAC1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCOCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18NO.CHF3O3S/c1-9(7-8-10-2)5-3-4-6-9;2-1(3,4)8(5,6)7/h3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyUIULRTSRCWHAML-UHFFFAOYSA-M
MW293.31 g/mol
LogP0.92
Rot. Bonds3

About 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate

1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 122553764) has the molecular formula C9H18F3NO4S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID122553764
Molecular FormulaC9H18F3NO4S
Molecular Weight293.31 g/mol
Exact Mass293.09
IUPAC Name1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCOCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18NO.CHF3O3S/c1-9(7-8-10-2)5-3-4-6-9;2-1(3,4)8(5,6)7/h3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyUIULRTSRCWHAML-UHFFFAOYSA-M
XLogP0.92
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate
CID 87764040
1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium tetrafluoroborate
CID 87174992
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)
CID 161399909
bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium
CID 54613092
1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 122553766
1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)
CID 87842553
methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride
CID 90271490
1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide
CID 138687378
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
(2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
CID 141497073
bis(1-(2-ethenoxyethyl)-1-methylpyrrolidin-1-ium);N-fluorosulfonylsulfamoyl fluoride;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
CID 160760198

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 122553764) is 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate is COCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is UIULRTSRCWHAML-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.CHF3O3S/c1-9(7-8-10-2)5-3-4-6-9;2-1(3,4)8(5,6)7/h3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 293.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 122553764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).