1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium

C14H24F6NO4S2+ — CID 159578812

IUPAC1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium
SMILESCCCC[N+]1(CCC)CCC(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H24F6NO4S2/c1-3-5-9-21(8-4-2)10-6-12(7-11-21,26(22,23)13(15,16)17)27(24,25)14(18,19)20/h3-11H2,1-2H3/q+1
InChIKeyJIUDDZLWFXQDHE-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.37
Rot. Bonds7

About 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium

1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium (PubChem CID 159578812) has the molecular formula C14H24F6NO4S2+ and a molecular weight of 448.47 g/mol. Its IUPAC name is 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium
PubChem CID159578812
Molecular FormulaC14H24F6NO4S2+
Molecular Weight448.47 g/mol
Exact Mass448.10
IUPAC Name1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium
SMILESCCCC[N+]1(CCC)CCC(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H24F6NO4S2/c1-3-5-9-21(8-4-2)10-6-12(7-11-21,26(22,23)13(15,16)17)27(24,25)14(18,19)20/h3-11H2,1-2H3/q+1
InChIKeyJIUDDZLWFXQDHE-UHFFFAOYSA-N
XLogP3.37
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium?
The IUPAC name of 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium (CID 159578812) is 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium.
What is the SMILES notation for 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium?
The canonical SMILES for 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium is CCCC[N+]1(CCC)CCC(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium?
The InChIKey is JIUDDZLWFXQDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6NO4S2/c1-3-5-9-21(8-4-2)10-6-12(7-11-21,26(22,23)13(15,16)17)27(24,25)14(18,19)20/h3-11H2,1-2H3/q+1.
What are the key properties of 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium?
1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium has a molecular weight of 448.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium is sourced from PubChem (CID 159578812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).