2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

C15H26F3NO3S — CID 171616178

IUPAC2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1C=CC=C1CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H25N.CHF3O3S/c1-3-5-6-7-8-9-12-15-13-10-11-14(15)4-2;2-1(3,4)8(5,6)7/h10-11,13H,3-9,12H2,1-2H3;(H,5,6,7)
InChIKeyAISALTGVMZGCIC-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.10
Rot. Bonds8

About 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (PubChem CID 171616178) has the molecular formula C15H26F3NO3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
PubChem CID171616178
Molecular FormulaC15H26F3NO3S
Molecular Weight357.44 g/mol
Exact Mass357.16
IUPAC Name2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1C=CC=C1CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H25N.CHF3O3S/c1-3-5-6-7-8-9-12-15-13-10-11-14(15)4-2;2-1(3,4)8(5,6)7/h10-11,13H,3-9,12H2,1-2H3;(H,5,6,7)
InChIKeyAISALTGVMZGCIC-UHFFFAOYSA-N
XLogP3.10
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615746
2-butyl-1-heptyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615315
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615624
1-butyl-2-ethyl-1H-pyrrol-1-ium cyanide
CID 171616162
1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
CID 171616133
2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
CID 171615349
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide
CID 171616055
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
2-methyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615796
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (CID 171616178) is 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is CCCCCCCC[NH+]1C=CC=C1CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The InChIKey is AISALTGVMZGCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N.CHF3O3S/c1-3-5-6-7-8-9-12-15-13-10-11-14(15)4-2;2-1(3,4)8(5,6)7/h10-11,13H,3-9,12H2,1-2H3;(H,5,6,7).
What are the key properties of 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate has a molecular weight of 357.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171616178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).