1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate

C19H38F3NO3S — CID 171616190

IUPAC1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[NH+]1CCCC1CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H37N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(19)4-2;2-1(3,4)8(5,6)7/h18H,3-17H2,1-2H3;(H,5,6,7)
InChIKeyIJPVGIZYHZBKAQ-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.42
Rot. Bonds12

About 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate

1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 171616190) has the molecular formula C19H38F3NO3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID171616190
Molecular FormulaC19H38F3NO3S
Molecular Weight417.58 g/mol
Exact Mass417.25
IUPAC Name1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[NH+]1CCCC1CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H37N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(19)4-2;2-1(3,4)8(5,6)7/h18H,3-17H2,1-2H3;(H,5,6,7)
InChIKeyIJPVGIZYHZBKAQ-UHFFFAOYSA-N
XLogP4.42
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.42
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'}

Analyze 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615814
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
2-methyl-1-undecylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615303
2-methyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615796
2-ethyl-1-pentylpiperidin-1-ium acetate
CID 171571293
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
3-ethyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615785
1-butyl-2-ethylpyrrolidin-1-ium fluoride
CID 171570086
4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615545
1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate
CID 171616125

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 171616190) is 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCCCCCCCCCC[NH+]1CCCC1CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is IJPVGIZYHZBKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(19)4-2;2-1(3,4)8(5,6)7/h18H,3-17H2,1-2H3;(H,5,6,7).
What are the key properties of 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 417.58 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171616190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).