1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium

C13H22F6NO4S2+ — CID 159926411

IUPAC1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium
SMILESCCC[N+]1(CCC)CCC(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F6NO4S2/c1-3-7-20(8-4-2)9-5-11(6-10-20,25(21,22)12(14,15)16)26(23,24)13(17,18)19/h3-10H2,1-2H3/q+1
InChIKeyAUUJTSZWLGJVIR-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.98
Rot. Bonds6

About 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium

1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium (PubChem CID 159926411) has the molecular formula C13H22F6NO4S2+ and a molecular weight of 434.44 g/mol. Its IUPAC name is 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium.

Molecular Properties

Compound Name1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium
PubChem CID159926411
Molecular FormulaC13H22F6NO4S2+
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium
SMILESCCC[N+]1(CCC)CCC(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F6NO4S2/c1-3-7-20(8-4-2)9-5-11(6-10-20,25(21,22)12(14,15)16)26(23,24)13(17,18)19/h3-10H2,1-2H3/q+1
InChIKeyAUUJTSZWLGJVIR-UHFFFAOYSA-N
XLogP2.98
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium?
The IUPAC name of 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium (CID 159926411) is 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium.
What is the SMILES notation for 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium?
The canonical SMILES for 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium is CCC[N+]1(CCC)CCC(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium?
The InChIKey is AUUJTSZWLGJVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F6NO4S2/c1-3-7-20(8-4-2)9-5-11(6-10-20,25(21,22)12(14,15)16)26(23,24)13(17,18)19/h3-10H2,1-2H3/q+1.
What are the key properties of 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium?
1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium has a molecular weight of 434.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium is sourced from PubChem (CID 159926411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).