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

C9H18F3NO4S — CID 122553766

IUPAC1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCOC(C)[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18NO.CHF3O3S/c1-8(10-3)9(2)6-4-5-7-9;2-1(3,4)8(5,6)7/h8H,4-7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyNWJKCHOZLNYJQD-UHFFFAOYSA-M
MW293.31 g/mol
LogP1.27
Rot. Bonds2

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

1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 122553766) has the molecular formula C9H18F3NO4S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID122553766
Molecular FormulaC9H18F3NO4S
Molecular Weight293.31 g/mol
Exact Mass293.09
IUPAC Name1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCOC(C)[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18NO.CHF3O3S/c1-8(10-3)9(2)6-4-5-7-9;2-1(3,4)8(5,6)7/h8H,4-7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyNWJKCHOZLNYJQD-UHFFFAOYSA-M
XLogP1.27
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.27
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

bis(trifluoromethylsulfonyl)azanide;1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;1-methylpyrrolidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171930466
1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)
CID 87842553
1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 122553764
1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 159048944
lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate
CID 87764040
silver;propan-2-yl trifluoromethanesulfonate;trifluoromethanesulfonate
CID 159157127
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dilithium;hydride;trifluoromethanesulfonate
CID 173362891

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 122553766) is 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate is COC(C)[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is NWJKCHOZLNYJQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.CHF3O3S/c1-8(10-3)9(2)6-4-5-7-9;2-1(3,4)8(5,6)7/h8H,4-7H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 293.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 122553766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).