1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate

C17H34F3NO3S — CID 171615535

IUPAC1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H34N.CHF3O3S/c1-3-4-5-6-7-8-9-11-14-17(2)15-12-10-13-16-17;2-1(3,4)8(5,6)7/h3-16H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWFTHWLOGLROBEI-UHFFFAOYSA-M
MW389.52 g/mol
LogP4.81
Rot. Bonds9

About 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate

1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615535) has the molecular formula C17H34F3NO3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID171615535
Molecular FormulaC17H34F3NO3S
Molecular Weight389.52 g/mol
Exact Mass389.22
IUPAC Name1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H34N.CHF3O3S/c1-3-4-5-6-7-8-9-11-14-17(2)15-12-10-13-16-17;2-1(3,4)8(5,6)7/h3-16H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWFTHWLOGLROBEI-UHFFFAOYSA-M
XLogP4.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.81
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-decyl-1-methylpiperidin-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-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate
CID 10324234
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001
1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615409
lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate
CID 87764040
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248

Frequently Asked Questions

What is the IUPAC name of 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate (CID 171615535) is 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate is CCCCCCCCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is WFTHWLOGLROBEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34N.CHF3O3S/c1-3-4-5-6-7-8-9-11-14-17(2)15-12-10-13-16-17;2-1(3,4)8(5,6)7/h3-16H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 389.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).