1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate

C15H30F3NO3S — CID 161186287

IUPAC1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[N+]1(CCCC)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H30N.CHF3O3S/c1-3-5-7-8-12-15(11-6-4-2)13-9-10-14-15;2-1(3,4)8(5,6)7/h3-14H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyUTCVFYVEJZFDAL-UHFFFAOYSA-M
MW361.47 g/mol
LogP4.03
Rot. Bonds8

About 1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate

1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 161186287) has the molecular formula C15H30F3NO3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID161186287
Molecular FormulaC15H30F3NO3S
Molecular Weight361.47 g/mol
Exact Mass361.19
IUPAC Name1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCC[N+]1(CCCC)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H30N.CHF3O3S/c1-3-5-7-8-12-15(11-6-4-2)13-9-10-14-15;2-1(3,4)8(5,6)7/h3-14H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyUTCVFYVEJZFDAL-UHFFFAOYSA-M
XLogP4.03
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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-Methyl-1-propylpyrrolidinium trifluoromethanesulfonate
CID 60196396
1-Butyl-1-methylpyrrolidinium triflate
CID 12195864
1-Methyl-1-n-octylpyrrolidinium Bis(trifluoromethanesulfonyl)imide
CID 54613093
1-Ethyl-1-methylpyrrolidinium trifluoromethanesulfonate
CID 60196393
1-Hexyl-1-methylpyrrolidin-1-ium Bis((trifluoromethyl)sulfonyl)amide
CID 86681565
1-Methyl-1-pentylpyrrolidinium Bis(trifluoromethanesulfonyl)imide
CID 121234256
Dimethylpyrrolidinium trifluoromethane sulfonate
CID 22020309
n-Heptyl tri-n-butyl ammonium trifluoromethane sulfonate
CID 89963751
n-Hexyl tri-n-butyl ammonium trifluoromethane sulfonate
CID 129724589
Tetrahexylazanium;trifluoromethanesulfonate
CID 23088857
N,N,N-Trimethyldecan-1-aminium trifluoromethanesulfonate
CID 71446351
(S)-2-propyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276439

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 161186287) is 1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCCCC[N+]1(CCCC)CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is UTCVFYVEJZFDAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30N.CHF3O3S/c1-3-5-7-8-12-15(11-6-4-2)13-9-10-14-15;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-hexylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 361.47 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-hexylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 161186287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).