(3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C10H19F3NO3S+ — CID 90982116

IUPAC(3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC(C)C1
InChIInChI=1S/C10H19F3NO3S/c1-3-6-14(7-4-5-9(2)8-14)17-18(15,16)10(11,12)13/h9H,3-8H2,1-2H3/q+1
InChIKeyOMOGIPFEBWTRKZ-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.42
Rot. Bonds4

About (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 90982116) has the molecular formula C10H19F3NO3S+ and a molecular weight of 290.33 g/mol. Its IUPAC name is (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID90982116
Molecular FormulaC10H19F3NO3S+
Molecular Weight290.33 g/mol
Exact Mass290.10
IUPAC Name(3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC(C)C1
InChIInChI=1S/C10H19F3NO3S/c1-3-6-14(7-4-5-9(2)8-14)17-18(15,16)10(11,12)13/h9H,3-8H2,1-2H3/q+1
InChIKeyOMOGIPFEBWTRKZ-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1-Butyl-3-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 91152583
(1-Methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 13234692
4-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 20782490
3,5-Dimethyl-1-(trifluoromethylsulfonyl)piperidine
CID 23227866
3-Methyl-1-(trifluoromethylsulfonyl)piperidine
CID 23227876
(1-Fluoro-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57020031
[1-Fluoro-3,5-bis(trifluoromethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57252359
(1-Ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 87132279
(1,3-Dimethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90697971
(1-Propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 90737204
[3-Methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 90872796
[4-Methyl-1-(2,2,2-trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 90948798

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 90982116) is (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC(C)C1.
What is the InChIKey of (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is OMOGIPFEBWTRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3NO3S/c1-3-6-14(7-4-5-9(2)8-14)17-18(15,16)10(11,12)13/h9H,3-8H2,1-2H3/q+1.
What are the key properties of (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 290.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-propylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90982116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).