bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)

C34H42F6N4O6S2 — CID 139136543

IUPACbis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)
SMILESCCCCCC[n+]1ccc(-c2ccncc2)cc1.CCCCCC[n+]1ccc(-c2ccncc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C16H21N2.2CHF3O3S/c2*1-2-3-4-5-12-18-13-8-16(9-14-18)15-6-10-17-11-7-15;2*2-1(3,4)8(5,6)7/h2*6-11,13-14H,2-5,12H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyMWFLJKLDZNNQNW-UHFFFAOYSA-L
MW780.85 g/mol
LogP7.34
Rot. Bonds12

About bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)

bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate) (PubChem CID 139136543) has the molecular formula C34H42F6N4O6S2 and a molecular weight of 780.85 g/mol. Its IUPAC name is bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)
PubChem CID139136543
Molecular FormulaC34H42F6N4O6S2
Molecular Weight780.85 g/mol
Exact Mass780.24
IUPAC Namebis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)
SMILESCCCCCC[n+]1ccc(-c2ccncc2)cc1.CCCCCC[n+]1ccc(-c2ccncc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C16H21N2.2CHF3O3S/c2*1-2-3-4-5-12-18-13-8-16(9-14-18)15-6-10-17-11-7-15;2*2-1(3,4)8(5,6)7/h2*6-11,13-14H,2-5,12H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyMWFLJKLDZNNQNW-UHFFFAOYSA-L
XLogP7.34
TPSA147.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

4-Ethylpyridine-, Manganese dithiocyanid
CID 498029
Bis(4-Methylpyridyl)Nickel(Ii) Thiocyanate
CID 117071478
1,1'-Bis(3-(1'-methyl-(4,4'-bipyridinium)-1-yl)-propyl)-4,4'-bipyridinium
CID 194834
5,12,19,26-Tetraazoniaheptacyclo(24.2.2.22,5.27,10.212,15.216,19.221,24)tetraconta-2,4,7,9,12,14,16,18,21,23,26,28,29,31,33,35,37,39-octadecaene
CID 4457151
Bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
CID 139148181
Copper;tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139159651
2-Pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)
CID 71567717
4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
CID 139039420
((CF3PY5Me2)Co(NCCH3))(CF3SO3)2
CID 139042639
Ag triflate DEPN
CID 139045628
Tetrakis(4-cyanopyridine)palladium(II) bis(trifluoromethanesulfonate)
CID 139079295
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);gold(3+);tris(trifluoromethanesulfonate)
CID 139123491

Frequently Asked Questions

What is the IUPAC name of bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate) (CID 139136543) is bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate) is CCCCCC[n+]1ccc(-c2ccncc2)cc1.CCCCCC[n+]1ccc(-c2ccncc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)?
The InChIKey is MWFLJKLDZNNQNW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H21N2.2CHF3O3S/c2*1-2-3-4-5-12-18-13-8-16(9-14-18)15-6-10-17-11-7-15;2*2-1(3,4)8(5,6)7/h2*6-11,13-14H,2-5,12H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate)?
bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate) has a molecular weight of 780.85 g/mol, XLogP of 7.34, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hexyl-4-pyridin-4-ylpyridin-1-ium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139136543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).