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

C16H32F3NO3S — CID 171615409

IUPAC1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+]1(CCC)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H32N.CHF3O3S/c1-3-5-6-7-8-9-13-16(12-4-2)14-10-11-15-16;2-1(3,4)8(5,6)7/h3-15H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyRCRKMFAWSDBMBU-UHFFFAOYSA-M
MW375.50 g/mol
LogP4.42
Rot. Bonds9

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

1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615409) has the molecular formula C16H32F3NO3S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID171615409
Molecular FormulaC16H32F3NO3S
Molecular Weight375.50 g/mol
Exact Mass375.21
IUPAC Name1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+]1(CCC)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H32N.CHF3O3S/c1-3-5-6-7-8-9-13-16(12-4-2)14-10-11-15-16;2-1(3,4)8(5,6)7/h3-15H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyRCRKMFAWSDBMBU-UHFFFAOYSA-M
XLogP4.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.42
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'}

Analyze 1-octyl-1-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-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
1-octadecyl-1-propylpyrrolidin-1-ium
CID 69390349
1-decyl-1-propylpiperidin-1-ium
CID 171570313
1-nonyl-1-propylpyrrolidin-1-ium fluoride
CID 171570761
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 71247353
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872

Frequently Asked Questions

What is the IUPAC name of 1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 171615409) is 1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCCCCCC[N+]1(CCC)CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is RCRKMFAWSDBMBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32N.CHF3O3S/c1-3-5-6-7-8-9-13-16(12-4-2)14-10-11-15-16;2-1(3,4)8(5,6)7/h3-15H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 375.50 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).