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

C22H24ClF6N3O4 — CID 140986457

IUPACtris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride
SMILESC[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-]
InChIInChI=1S/3C6H8N.2C2HF3O2.ClH/c3*1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7;/h3*2-6H,1H3;2*(H,6,7);1H/q3*+1;;;/p-3
InChIKeyOXBKPQBKEBTKEW-UHFFFAOYSA-K
MW543.89 g/mol
LogP-2.87
Rot. Bonds

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

tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride (PubChem CID 140986457) has the molecular formula C22H24ClF6N3O4 and a molecular weight of 543.89 g/mol. Its IUPAC name is tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride.

Molecular Properties

Compound Nametris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride
PubChem CID140986457
Molecular FormulaC22H24ClF6N3O4
Molecular Weight543.89 g/mol
Exact Mass543.14
IUPAC Nametris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride
SMILESC[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-]
InChIInChI=1S/3C6H8N.2C2HF3O2.ClH/c3*1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7;/h3*2-6H,1H3;2*(H,6,7);1H/q3*+1;;;/p-3
InChIKeyOXBKPQBKEBTKEW-UHFFFAOYSA-K
XLogP-2.87
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.89
LogP ≤ 5-2.87
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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Related Compounds

(25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)
CID 23327627
(5E)-1,17-diazoniatricyclo[28.3.1.113,17]pentatriaconta-1(33),5,13(35),14,16,30(34),31-heptaene;bis(2,2,2-trifluoroacetate)
CID 44322089
(6E)-1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),6,14(36),15,17,31(35),32-heptaene;bis(2,2,2-trifluoroacetate)
CID 44322091
(26E)-1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,26,34(38),35-heptaene;bis(2,2,2-trifluoroacetate)
CID 44322612
Tetrakis(mu-(acetato-kappaO:kappaO'))bis(pyridine)dicopper
CID 203800
1,18-Diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)
CID 10032790
1,19-Diazoniatricyclo[31.3.1.115,19]octatriaconta-1(36),15(38),16,18,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)
CID 10101564
1,18-Diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)
CID 10327609
1,18-Diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)
CID 10372879
1,19-Diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)
CID 10417667
1,20-Diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)
CID 10417751
N-ethylpyridinium trifluoroacetate
CID 11470068

Frequently Asked Questions

What is the IUPAC name of tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride?
The IUPAC name of tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride (CID 140986457) is tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride.
What is the SMILES notation for tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride?
The canonical SMILES for tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride is C[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].
What is the InChIKey of tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride?
The InChIKey is OXBKPQBKEBTKEW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H8N.2C2HF3O2.ClH/c3*1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7;/h3*2-6H,1H3;2*(H,6,7);1H/q3*+1;;;/p-3.
What are the key properties of tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride?
tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride has a molecular weight of 543.89 g/mol, XLogP of -2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride is sourced from PubChem (CID 140986457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).