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

C16H16F6N2O4 — CID 140542246

IUPACbis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate)
SMILESC[n+]1ccccc1.C[n+]1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C6H8N.2C2HF3O2/c2*1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7/h2*2-6H,1H3;2*(H,6,7)/q2*+1;;/p-2
InChIKeyJAMOSQKQFRYDBQ-UHFFFAOYSA-L
MW414.30 g/mol
LogP-0.38
Rot. Bonds

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

bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate) (PubChem CID 140542246) has the molecular formula C16H16F6N2O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate)
PubChem CID140542246
Molecular FormulaC16H16F6N2O4
Molecular Weight414.30 g/mol
Exact Mass414.10
IUPAC Namebis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate)
SMILESC[n+]1ccccc1.C[n+]1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C6H8N.2C2HF3O2/c2*1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7/h2*2-6H,1H3;2*(H,6,7)/q2*+1;;/p-2
InChIKeyJAMOSQKQFRYDBQ-UHFFFAOYSA-L
XLogP-0.38
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate) (CID 140542246) is bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate) is C[n+]1ccccc1.C[n+]1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate)?
The InChIKey is JAMOSQKQFRYDBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H8N.2C2HF3O2/c2*1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7/h2*2-6H,1H3;2*(H,6,7)/q2*+1;;/p-2.
What are the key properties of bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate)?
bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate) has a molecular weight of 414.30 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 140542246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).