1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium

C11H19F5NO2S+ — CID 139986930

IUPAC1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium
SMILESCCC[N+]1(C)CCCCC1S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H19F5NO2S/c1-3-7-17(2)8-5-4-6-9(17)20(18,19)11(15,16)10(12,13)14/h9H,3-8H2,1-2H3/q+1
InChIKeyFPVMIASFGHBKMK-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.92
Rot. Bonds4

About 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium

1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium (PubChem CID 139986930) has the molecular formula C11H19F5NO2S+ and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium
PubChem CID139986930
Molecular FormulaC11H19F5NO2S+
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium
SMILESCCC[N+]1(C)CCCCC1S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H19F5NO2S/c1-3-7-17(2)8-5-4-6-9(17)20(18,19)11(15,16)10(12,13)14/h9H,3-8H2,1-2H3/q+1
InChIKeyFPVMIASFGHBKMK-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium?
The IUPAC name of 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium (CID 139986930) is 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium.
What is the SMILES notation for 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium?
The canonical SMILES for 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium is CCC[N+]1(C)CCCCC1S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium?
The InChIKey is FPVMIASFGHBKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F5NO2S/c1-3-7-17(2)8-5-4-6-9(17)20(18,19)11(15,16)10(12,13)14/h9H,3-8H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium?
1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium has a molecular weight of 324.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium is sourced from PubChem (CID 139986930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).