1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate

C13H26F3NO3S — CID 87629703

IUPAC1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H26N.CHF3O3S/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;2-1(3,4)8(5,6)7/h3-12H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDIVJFRJQSRPIPS-UHFFFAOYSA-M
MW333.42 g/mol
LogP3.25
Rot. Bonds5

About 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate

1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 87629703) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID87629703
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC Name1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H26N.CHF3O3S/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;2-1(3,4)8(5,6)7/h3-12H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDIVJFRJQSRPIPS-UHFFFAOYSA-M
XLogP3.25
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.25
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-Butyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 12184311
1-Methyl-1-propylpiperidin-1-ium Bis((trifluoromethyl)sulfonyl)amide
CID 16726630
1-Butyl-1-methylpiperidinium trifluoromethanesulfonate
CID 60196383
1-((Trifluoromethyl)sulfonyl)piperidine
CID 11085234
1-Methyl-1-propylpiperidinium triflate
CID 87090822
n-Heptyl tri-n-butyl ammonium trifluoromethane sulfonate
CID 89963751
n-Hexyl tri-n-butyl ammonium trifluoromethane sulfonate
CID 129724589
1-Hexyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)amide
CID 129846499
1-Ethyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 129858872
N-pentyl-N-ethylpiperidinium-bis(trifluoromethylsulfonyl)imide
CID 134716464
N,N-dimethylpiperidinium trifluoromethanesulfonate
CID 22020311
Tetrahexylazanium;trifluoromethanesulfonate
CID 23088857

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate (CID 87629703) is 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate is CCCCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is DIVJFRJQSRPIPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26N.CHF3O3S/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;2-1(3,4)8(5,6)7/h3-12H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 333.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87629703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).