3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate

C13H26F3NO3S — CID 171615776

IUPAC3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCC1CCC[NH+](CCC)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-7-12-8-6-10-13(11-12)9-4-2;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7)
InChIKeyOMMZKWIKONWQHB-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.93
Rot. Bonds5

About 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate

3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615776) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID171615776
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC Name3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCC1CCC[NH+](CCC)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-7-12-8-6-10-13(11-12)9-4-2;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7)
InChIKeyOMMZKWIKONWQHB-UHFFFAOYSA-N
XLogP1.93
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate (CID 171615776) is 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate is CCCCC1CCC[NH+](CCC)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is OMMZKWIKONWQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CHF3O3S/c1-3-5-7-12-8-6-10-13(11-12)9-4-2;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7).
What are the key properties of 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate?
3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 333.42 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-propylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).