1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate

C16H32F3NO3S — CID 171615814

IUPAC1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCCC1CCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H31N.CHF3O3S/c1-3-5-6-7-8-9-13-16-14-10-12-15(16)11-4-2;2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;(H,5,6,7)
InChIKeyDQBSILQUQLGNEQ-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.25
Rot. Bonds9

About 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate

1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615814) has the molecular formula C16H32F3NO3S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID171615814
Molecular FormulaC16H32F3NO3S
Molecular Weight375.50 g/mol
Exact Mass375.21
IUPAC Name1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCCC1CCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H31N.CHF3O3S/c1-3-5-6-7-8-9-13-16-14-10-12-15(16)11-4-2;2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;(H,5,6,7)
InChIKeyDQBSILQUQLGNEQ-UHFFFAOYSA-N
XLogP3.25
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.25
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-octyl-2-propylpyrrolidin-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-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616190
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate
CID 171616125
2-methyl-1-undecylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615303
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
2-methyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615796
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
2-butyl-1-heptylpyrrolidin-1-ium fluoride
CID 171570289

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 171615814) is 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCCCCCC[NH+]1CCCC1CCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is DQBSILQUQLGNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N.CHF3O3S/c1-3-5-6-7-8-9-13-16-14-10-12-15(16)11-4-2;2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;(H,5,6,7).
What are the key properties of 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 375.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).