1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate

C12H24F3NO3S — CID 171616125

IUPAC1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCC1CCCC[NH+]1CCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H23N.CHF3O3S/c1-3-7-11-8-5-6-10-12(11)9-4-2;2-1(3,4)8(5,6)7/h11H,3-10H2,1-2H3;(H,5,6,7)
InChIKeyUCPCJSUSTDLGTL-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.69
Rot. Bonds4

About 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate

1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 171616125) has the molecular formula C12H24F3NO3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID171616125
Molecular FormulaC12H24F3NO3S
Molecular Weight319.39 g/mol
Exact Mass319.14
IUPAC Name1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCC1CCCC[NH+]1CCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H23N.CHF3O3S/c1-3-7-11-8-5-6-10-12(11)9-4-2;2-1(3,4)8(5,6)7/h11H,3-10H2,1-2H3;(H,5,6,7)
InChIKeyUCPCJSUSTDLGTL-UHFFFAOYSA-N
XLogP1.69
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615814
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
1-ethyl-2-propylpiperidin-1-ium;methanesulfonate
CID 171570873
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616190
1-butyl-2-propylpiperidin-1-ium acetate
CID 171570137
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
2-methyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615796
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151

Frequently Asked Questions

What is the IUPAC name of 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate (CID 171616125) is 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate is CCCC1CCCC[NH+]1CCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is UCPCJSUSTDLGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.CHF3O3S/c1-3-7-11-8-5-6-10-12(11)9-4-2;2-1(3,4)8(5,6)7/h11H,3-10H2,1-2H3;(H,5,6,7).
What are the key properties of 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate?
1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 319.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171616125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).