3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium

C38H31F26N5+4 — CID 159044212

IUPAC3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium
SMILESCc1cc(C)c[n+](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cc1cc(C)c[n+](CC(F)(F)F)c1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[n+]1ccccc1.[C-]#[N+]c1cc[n+](C(F)(F)F)cc1
InChIInChI=1S/C13H11F11N.C9H5F9N.C9H11F3N.C7H4F3N2/c1-7-3-8(2)5-25(4-7)6-9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24;10-6(11,8(14,15)16)7(12,13)9(17,18)19-4-2-1-3-5-19;1-7-3-8(2)5-13(4-7)6-9(10,11)12;1-11-6-2-4-12(5-3-6)7(8,9)10/h3-5H,6H2,1-2H3;1-5H;3-5H,6H2,1-2H3;2-5H/q4*+1
InChIKeyJWLIHWGZSIBUJE-UHFFFAOYSA-N
MW1051.65 g/mol
LogP12.21
Rot. Bonds9

About 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium

3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium (PubChem CID 159044212) has the molecular formula C38H31F26N5+4 and a molecular weight of 1051.65 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium.

Molecular Properties

Compound Name3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium
PubChem CID159044212
Molecular FormulaC38H31F26N5+4
Molecular Weight1051.65 g/mol
Exact Mass1051.21
IUPAC Name3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium
SMILESCc1cc(C)c[n+](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cc1cc(C)c[n+](CC(F)(F)F)c1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[n+]1ccccc1.[C-]#[N+]c1cc[n+](C(F)(F)F)cc1
InChIInChI=1S/C13H11F11N.C9H5F9N.C9H11F3N.C7H4F3N2/c1-7-3-8(2)5-25(4-7)6-9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24;10-6(11,8(14,15)16)7(12,13)9(17,18)19-4-2-1-3-5-19;1-7-3-8(2)5-13(4-7)6-9(10,11)12;1-11-6-2-4-12(5-3-6)7(8,9)10/h3-5H,6H2,1-2H3;1-5H;3-5H,6H2,1-2H3;2-5H/q4*+1
InChIKeyJWLIHWGZSIBUJE-UHFFFAOYSA-N
XLogP12.21
TPSA19.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.65
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium with MolForge

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Related Compounds

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Nemertelline
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4-Piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide
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4-Piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10984774
4-Piperidin-1-yl-1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 11238662
4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 52952150
4-Piperidin-1-yl-1-[[4-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 54582589
1,19,37,55-Tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide
CID 70694113
N-methyl-1-[6-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-N-(pyridin-2-ylmethyl)methanamine
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Pyridoclax
CID 92042827
1,2-Bis(4'-methyl-2,2'-bipyridin-4-yl)ethane
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N-methyl-N-[[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]methyl]-1-pyridin-3-ylmethanamine
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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium?
The IUPAC name of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium (CID 159044212) is 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium.
What is the SMILES notation for 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium?
The canonical SMILES for 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium is Cc1cc(C)c[n+](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cc1cc(C)c[n+](CC(F)(F)F)c1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[n+]1ccccc1.[C-]#[N+]c1cc[n+](C(F)(F)F)cc1.
What is the InChIKey of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium?
The InChIKey is JWLIHWGZSIBUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F11N.C9H5F9N.C9H11F3N.C7H4F3N2/c1-7-3-8(2)5-25(4-7)6-9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24;10-6(11,8(14,15)16)7(12,13)9(17,18)19-4-2-1-3-5-19;1-7-3-8(2)5-13(4-7)6-9(10,11)12;1-11-6-2-4-12(5-3-6)7(8,9)10/h3-5H,6H2,1-2H3;1-5H;3-5H,6H2,1-2H3;2-5H/q4*+1.
What are the key properties of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium?
3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium has a molecular weight of 1051.65 g/mol, XLogP of 12.21, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium is sourced from PubChem (CID 159044212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).