1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate

C15H30F3NO3S — CID 171615902

IUPAC1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCC[N+]1(CCCC)CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H30N.CHF3O3S/c1-3-5-8-12-15(11-6-4-2)13-9-7-10-14-15;2-1(3,4)8(5,6)7/h3-14H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWQNZCYRZEALZLD-UHFFFAOYSA-M
MW361.47 g/mol
LogP4.03
Rot. Bonds7

About 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate

1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615902) has the molecular formula C15H30F3NO3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID171615902
Molecular FormulaC15H30F3NO3S
Molecular Weight361.47 g/mol
Exact Mass361.19
IUPAC Name1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCC[N+]1(CCCC)CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H30N.CHF3O3S/c1-3-5-8-12-15(11-6-4-2)13-9-7-10-14-15;2-1(3,4)8(5,6)7/h3-14H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWQNZCYRZEALZLD-UHFFFAOYSA-M
XLogP4.03
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.03
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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Related Compounds

1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615409
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
1-butyl-1-pentylpiperidin-1-ium fluoride
CID 171571240
1-butyl-1-hexylpiperidin-1-ium acetate
CID 171570881
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate (CID 171615902) is 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate is CCCCC[N+]1(CCCC)CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is WQNZCYRZEALZLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30N.CHF3O3S/c1-3-5-8-12-15(11-6-4-2)13-9-7-10-14-15;2-1(3,4)8(5,6)7/h3-14H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate?
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 361.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).