1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate

C14H28F3NO3S — CID 171615655

IUPAC1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[NH+]1CCC(CCC)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H27N.CHF3O3S/c1-3-5-6-7-10-14-11-9-13(12-14)8-4-2;2-1(3,4)8(5,6)7/h13H,3-12H2,1-2H3;(H,5,6,7)
InChIKeyOJTXAFZXDRFGRN-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.32
Rot. Bonds7

About 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate

1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615655) has the molecular formula C14H28F3NO3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID171615655
Molecular FormulaC14H28F3NO3S
Molecular Weight347.44 g/mol
Exact Mass347.17
IUPAC Name1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[NH+]1CCC(CCC)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H27N.CHF3O3S/c1-3-5-6-7-10-14-11-9-13(12-14)8-4-2;2-1(3,4)8(5,6)7/h13H,3-12H2,1-2H3;(H,5,6,7)
InChIKeyOJTXAFZXDRFGRN-UHFFFAOYSA-N
XLogP2.32
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 171615655) is 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCCCC[NH+]1CCC(CCC)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is OJTXAFZXDRFGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.CHF3O3S/c1-3-5-6-7-10-14-11-9-13(12-14)8-4-2;2-1(3,4)8(5,6)7/h13H,3-12H2,1-2H3;(H,5,6,7).
What are the key properties of 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 347.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-propylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).