1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate

C14H28F3NO3S — CID 158703052

IUPAC1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCC(CCC)[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H28N.CHF3O3S/c1-4-6-10-13(9-5-2)14(3)11-7-8-12-14;2-1(3,4)8(5,6)7/h13H,4-12H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyIHUACHJEFZUVEB-UHFFFAOYSA-M
MW347.44 g/mol
LogP3.64
Rot. Bonds6

About 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate

1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 158703052) has the molecular formula C14H28F3NO3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID158703052
Molecular FormulaC14H28F3NO3S
Molecular Weight347.44 g/mol
Exact Mass347.17
IUPAC Name1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCC(CCC)[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H28N.CHF3O3S/c1-4-6-10-13(9-5-2)14(3)11-7-8-12-14;2-1(3,4)8(5,6)7/h13H,4-12H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyIHUACHJEFZUVEB-UHFFFAOYSA-M
XLogP3.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-n-octylpyrrolidinium Bis(trifluoromethanesulfonyl)imide
CID 54613093
N,N,N-Trimethyldecan-1-aminium trifluoromethanesulfonate
CID 71446351
(S)-2-propyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276439
n-Heptyl triethyl ammonium trifluoromethane sulfonate
CID 129724600
1-Octylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87256809
1-Methyl-1-octylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87256814
Fluoro difluoro-(2-methylpyrrolidin-1-yl)methanesulfonate
CID 87457547
1-Hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87580427
1,1-Dimethylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 88831472
Trifluoromethanesulfonate;trimethyl(octyl)azanium
CID 89599454
1-Hexyl-1-methylpyrrolidin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90120108
(1-Hexylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
CID 118062450

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 158703052) is 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCCC(CCC)[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is IHUACHJEFZUVEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28N.CHF3O3S/c1-4-6-10-13(9-5-2)14(3)11-7-8-12-14;2-1(3,4)8(5,6)7/h13H,4-12H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 347.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-octan-4-ylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 158703052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).