1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate

C12H24F3NO3S — CID 87580427

IUPAC1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H24N.CHF3O3S/c1-3-4-5-6-9-12(2)10-7-8-11-12;2-1(3,4)8(5,6)7/h3-11H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyVJGVQNNAIRBPJB-UHFFFAOYSA-M
MW319.39 g/mol
LogP2.86
Rot. Bonds5

About 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate

1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 87580427) has the molecular formula C12H24F3NO3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID87580427
Molecular FormulaC12H24F3NO3S
Molecular Weight319.39 g/mol
Exact Mass319.14
IUPAC Name1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H24N.CHF3O3S/c1-3-4-5-6-9-12(2)10-7-8-11-12;2-1(3,4)8(5,6)7/h3-11H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyVJGVQNNAIRBPJB-UHFFFAOYSA-M
XLogP2.86
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 87580427) is 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCCCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is VJGVQNNAIRBPJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N.CHF3O3S/c1-3-4-5-6-9-12(2)10-7-8-11-12;2-1(3,4)8(5,6)7/h3-11H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 319.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87580427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).