2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium

C87H105F5N8O4+8 — CID 161208196

IUPAC2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium
SMILESCc1c(-c2ccc(C(C)(C)C)c[n+]2C)c(F)cc(F)c1-c1occ[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cc(C(F)(F)F)cc1-c1occ[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cccc1-c1occ[n+]1C.Cc1cc(C)c(-c2occ[n+]2C)c(C)c1-c1ccc(C(C)(C)C)c[n+]1C
InChIInChI=1S/C23H30N2O.C22H25F3N2O.C21H24F2N2O.C21H26N2O/c1-15-13-16(2)21(22-24(7)11-12-26-22)17(3)20(15)19-10-9-18(14-25(19)8)23(4,5)6;1-14-17(19-8-7-15(13-27(19)6)21(2,3)4)11-16(22(23,24)25)12-18(14)20-26(5)9-10-28-20;1-13-18(17-8-7-14(12-25(17)6)21(2,3)4)15(22)11-16(23)19(13)20-24(5)9-10-26-20;1-15-17(8-7-9-18(15)20-22(5)12-13-24-20)19-11-10-16(14-23(19)6)21(2,3)4/h9-14H,1-8H3;7-13H,1-6H3;7-12H,1-6H3;7-14H,1-6H3/q4*+2
InChIKeyLDHKHRUITPZGNW-UHFFFAOYSA-N
MW1421.84 g/mol
LogP17.39
Rot. Bonds8

About 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium

2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium (PubChem CID 161208196) has the molecular formula C87H105F5N8O4+8 and a molecular weight of 1421.84 g/mol. Its IUPAC name is 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium
PubChem CID161208196
Molecular FormulaC87H105F5N8O4+8
Molecular Weight1421.84 g/mol
Exact Mass1420.81
IUPAC Name2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium
SMILESCc1c(-c2ccc(C(C)(C)C)c[n+]2C)c(F)cc(F)c1-c1occ[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cc(C(F)(F)F)cc1-c1occ[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cccc1-c1occ[n+]1C.Cc1cc(C)c(-c2occ[n+]2C)c(C)c1-c1ccc(C(C)(C)C)c[n+]1C
InChIInChI=1S/C23H30N2O.C22H25F3N2O.C21H24F2N2O.C21H26N2O/c1-15-13-16(2)21(22-24(7)11-12-26-22)17(3)20(15)19-10-9-18(14-25(19)8)23(4,5)6;1-14-17(19-8-7-15(13-27(19)6)21(2,3)4)11-16(22(23,24)25)12-18(14)20-26(5)9-10-28-20;1-13-18(17-8-7-14(12-25(17)6)21(2,3)4)15(22)11-16(23)19(13)20-24(5)9-10-26-20;1-15-17(8-7-9-18(15)20-22(5)12-13-24-20)19-11-10-16(14-23(19)6)21(2,3)4/h9-14H,1-8H3;7-13H,1-6H3;7-12H,1-6H3;7-14H,1-6H3/q4*+2
InChIKeyLDHKHRUITPZGNW-UHFFFAOYSA-N
XLogP17.39
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001421.84
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(4-Tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium
CID 57573045
2-[3-(5-Tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium
CID 57573186
(3-Fluoro-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-phenylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157317316
2-[4,6-Difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-benzoxazol-3-ium
CID 160892993
2-[3-(4-Tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium
CID 161332129
2-[4,6-Difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-oxazol-3-ium;3-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-oxazol-3-ium;3-methyl-2-[2,4,6-trimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1,3-oxazol-3-ium
CID 162069486
2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide
CID 56930217
2-[4-[2,4,5-Tris[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 23391318
2-[5-[7'-[6-(1,3-Oxazol-2-yl)-3-pyridinyl]-9,9'-spirobi[fluorene]-2'-yl]-2-pyridinyl]-1,3-oxazole
CID 117638962
2-[6-[2-Naphthalen-1-yl-10-[5-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-oxazole
CID 117638968
2-[6-[10-[5-(1,3-Oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-oxazole
CID 117638983
2-[6-[2-Naphthalen-2-yl-10-[5-(1,3-oxazol-2-yl)-2-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-oxazole
CID 117638984

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium?
The IUPAC name of 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium (CID 161208196) is 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium.
What is the SMILES notation for 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium?
The canonical SMILES for 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium is Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)c(F)cc(F)c1-c1occ[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cc(C(F)(F)F)cc1-c1occ[n+]1C.Cc1c(-c2ccc(C(C)(C)C)c[n+]2C)cccc1-c1occ[n+]1C.Cc1cc(C)c(-c2occ[n+]2C)c(C)c1-c1ccc(C(C)(C)C)c[n+]1C.
What is the InChIKey of 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium?
The InChIKey is LDHKHRUITPZGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.C22H25F3N2O.C21H24F2N2O.C21H26N2O/c1-15-13-16(2)21(22-24(7)11-12-26-22)17(3)20(15)19-10-9-18(14-25(19)8)23(4,5)6;1-14-17(19-8-7-15(13-27(19)6)21(2,3)4)11-16(22(23,24)25)12-18(14)20-26(5)9-10-28-20;1-13-18(17-8-7-14(12-25(17)6)21(2,3)4)15(22)11-16(23)19(13)20-24(5)9-10-26-20;1-15-17(8-7-9-18(15)20-22(5)12-13-24-20)19-11-10-16(14-23(19)6)21(2,3)4/h9-14H,1-8H3;7-13H,1-6H3;7-12H,1-6H3;7-14H,1-6H3/q4*+2.
What are the key properties of 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium?
2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium has a molecular weight of 1421.84 g/mol, XLogP of 17.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methyl-1,3-oxazol-3-ium;2-[3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-3-methyl-1,3-oxazol-3-ium is sourced from PubChem (CID 161208196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).