1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate

C12H24F3NO3S — CID 118435322

IUPAC1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H23N.CHF3O3S/c1-2-3-4-5-6-9-12-10-7-8-11-12;2-1(3,4)8(5,6)7/h2-11H2,1H3;(H,5,6,7)
InChIKeyQTNVEBJRVASEGV-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.69
Rot. Bonds6

About 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate

1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 118435322) has the molecular formula C12H24F3NO3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID118435322
Molecular FormulaC12H24F3NO3S
Molecular Weight319.39 g/mol
Exact Mass319.14
IUPAC Name1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H23N.CHF3O3S/c1-2-3-4-5-6-9-12-10-7-8-11-12;2-1(3,4)8(5,6)7/h2-11H2,1H3;(H,5,6,7)
InChIKeyQTNVEBJRVASEGV-UHFFFAOYSA-N
XLogP1.69
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methylpyrrolidinium trifluoromethanesulfonate
CID 87178006
N-octyl-N,N-diethylammonium trifluoromethanesulfonate
CID 177866626
Trifluoromethanesulfonate;trioctylazanium
CID 19765319
1-Pentylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87130804
1-Octylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87256809
1-Methyl-1-octylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87256814
2-Methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87457546
1-Hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87580427
Trifluoromethanesulfonate;trihexadecylazanium
CID 87608148
1-Butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87653493
1-Butyl-3-methylpyrrolidinium trifluoromethanesulfonate
CID 87750456
Dodecyl(dimethyl)azanium;trifluoromethanesulfonate
CID 87893491

Frequently Asked Questions

What is the IUPAC name of 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 118435322) is 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is QTNVEBJRVASEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.CHF3O3S/c1-2-3-4-5-6-9-12-10-7-8-11-12;2-1(3,4)8(5,6)7/h2-11H2,1H3;(H,5,6,7).
What are the key properties of 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 319.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 118435322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).