1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)

C10H20F6N2O6S2 — CID 87842553

IUPAC1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)
SMILESC[N+]1(C)CC[N+](C)(C)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H20N2.2CHF3O3S/c1-9(2)5-7-10(3,4)8-6-9;2*2-1(3,4)8(5,6)7/h5-8H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyABMLVFMXJSKIHK-UHFFFAOYSA-L
MW442.40 g/mol
LogP0.26
Rot. Bonds

About 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)

1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate) (PubChem CID 87842553) has the molecular formula C10H20F6N2O6S2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)
PubChem CID87842553
Molecular FormulaC10H20F6N2O6S2
Molecular Weight442.40 g/mol
Exact Mass442.07
IUPAC Name1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)
SMILESC[N+]1(C)CC[N+](C)(C)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H20N2.2CHF3O3S/c1-9(2)5-7-10(3,4)8-6-9;2*2-1(3,4)8(5,6)7/h5-8H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyABMLVFMXJSKIHK-UHFFFAOYSA-L
XLogP0.26
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Tetraethylammonium bistrifluoromethanesulfonimidate
CID 16218644
1,4-Bis(trifluoro-methylsulfonyl)piperazine
CID 12065825
1-Methyl-4-(trifluoromethylsulfonyl)piperazine
CID 57970215
Bis(trifluoromethylsulfonyl)azanide;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 129729417
1-Ethyl-4-fluoro-1,4-diazoniabicyclo[2,2,2]octane ditriflate
CID 10742526
Bis(trifluoromethylsulfonyl)azanide;2-(dimethylamino)ethyl-ethyl-dimethylazanium
CID 15606297
Methyl-N-methyl-1,4-diazoniabicyclo[2,2,2]octane Triflate
CID 19911836
[1,1,2,2,3,3-Hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylazanide
CID 57568907
1,1,2,2,3,3-Hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonamide
CID 57568908
[1,1,2,2,3,3-Hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 59302253
1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 59302254
1,1,2,2,3,3-Hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate
CID 59594098

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate) (CID 87842553) is 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate) is C[N+]1(C)CC[N+](C)(C)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)?
The InChIKey is ABMLVFMXJSKIHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H20N2.2CHF3O3S/c1-9(2)5-7-10(3,4)8-6-9;2*2-1(3,4)8(5,6)7/h5-8H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate)?
1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate) has a molecular weight of 442.40 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetramethylpiperazine-1,4-diium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 87842553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).