bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate

C15H16F6N2O5S — CID 139637883

IUPACbis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate
SMILESC[n+]1ccccc1.C[n+]1ccccc1.O=C([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C6H8N.C2HF3O2.CHF3O3S/c2*1-7-5-3-2-4-6-7;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2*2-6H,1H3;(H,6,7);(H,5,6,7)/q2*+1;;/p-2
InChIKeyRZQVVDQZUGPKED-UHFFFAOYSA-L
MW450.36 g/mol
LogP0.37
Rot. Bonds

About bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate

bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate (PubChem CID 139637883) has the molecular formula C15H16F6N2O5S and a molecular weight of 450.36 g/mol. Its IUPAC name is bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate
PubChem CID139637883
Molecular FormulaC15H16F6N2O5S
Molecular Weight450.36 g/mol
Exact Mass450.07
IUPAC Namebis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate
SMILESC[n+]1ccccc1.C[n+]1ccccc1.O=C([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C6H8N.C2HF3O2.CHF3O3S/c2*1-7-5-3-2-4-6-7;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2*2-6H,1H3;(H,6,7);(H,5,6,7)/q2*+1;;/p-2
InChIKeyRZQVVDQZUGPKED-UHFFFAOYSA-L
XLogP0.37
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethane;bis(1-methylpyridin-1-ium);acetate
CID 159228977
1-methylpyridin-1-ium;sulfuric acid
CID 67146058
lithium;acetic acid;2,2,2-trifluoroacetate
CID 89314712
1,2-dimethylpyridin-1-ium;2,2,2-trifluoroacetate
CID 67299143
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-methylpyridin-1-ium)
CID 173063507
2,2,2-trifluoroacetate acetate
CID 19379527
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
zinc 2,2,2-trifluoroacetate
CID 22604677
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
sodium 2,2,2-trifluoroacetate
CID 517019

Frequently Asked Questions

What is the IUPAC name of bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate?
The IUPAC name of bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate (CID 139637883) is bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate.
What is the SMILES notation for bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate?
The canonical SMILES for bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate is C[n+]1ccccc1.C[n+]1ccccc1.O=C([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate?
The InChIKey is RZQVVDQZUGPKED-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H8N.C2HF3O2.CHF3O3S/c2*1-7-5-3-2-4-6-7;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2*2-6H,1H3;(H,6,7);(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate?
bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate has a molecular weight of 450.36 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylpyridin-1-ium);2,2,2-trifluoroacetate;trifluoromethanesulfonate is sourced from PubChem (CID 139637883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).