2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium

C93H93F4N7O4+6 — CID 161334754

IUPAC2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
SMILESCOC(=O)c1ccc(C)c(-c2ccc(C(F)(F)F)c[n+]2C)c1.COc1cc(C)c(-c2ccc3ccccc3[n+]2C)o1.Cc1c(-c2cccc[n+]2C)ccc2ccccc12.Cc1cc(F)cc(-c2cccc[n+]2C)c1C.Cc1ccccc1-c1cccc(-c2ccccc2)[n+]1C.Cc1ccccc1-n1ccc[n+]1C
InChIInChI=1S/C19H18N.C17H16N.C16H15F3NO2.C16H16NO2.C14H15FN.C11H13N2/c1-15-9-6-7-12-17(15)19-14-8-13-18(20(19)2)16-10-4-3-5-11-16;1-13-15-8-4-3-7-14(15)10-11-16(13)17-9-5-6-12-18(17)2;1-10-4-5-11(15(21)22-3)8-13(10)14-7-6-12(9-20(14)2)16(17,18)19;1-11-10-15(18-3)19-16(11)14-9-8-12-6-4-5-7-13(12)17(14)2;1-10-8-12(15)9-13(11(10)2)14-6-4-5-7-16(14)3;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2/h3-14H,1-2H3;3-12H,1-2H3;4-9H,1-3H3;4-10H,1-3H3;4-9H,1-3H3;3-9H,1-2H3/q6*+1
InChIKeyYIAFCTPTFBGAEC-UHFFFAOYSA-N
MW1448.80 g/mol
LogP18.87
Rot. Bonds9

About 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium

2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium (PubChem CID 161334754) has the molecular formula C93H93F4N7O4+6 and a molecular weight of 1448.80 g/mol. Its IUPAC name is 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium.

Molecular Properties

Compound Name2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
PubChem CID161334754
Molecular FormulaC93H93F4N7O4+6
Molecular Weight1448.80 g/mol
Exact Mass1447.72
IUPAC Name2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
SMILESCOC(=O)c1ccc(C)c(-c2ccc(C(F)(F)F)c[n+]2C)c1.COc1cc(C)c(-c2ccc3ccccc3[n+]2C)o1.Cc1c(-c2cccc[n+]2C)ccc2ccccc12.Cc1cc(F)cc(-c2cccc[n+]2C)c1C.Cc1ccccc1-c1cccc(-c2ccccc2)[n+]1C.Cc1ccccc1-n1ccc[n+]1C
InChIInChI=1S/C19H18N.C17H16N.C16H15F3NO2.C16H16NO2.C14H15FN.C11H13N2/c1-15-9-6-7-12-17(15)19-14-8-13-18(20(19)2)16-10-4-3-5-11-16;1-13-15-8-4-3-7-14(15)10-11-16(13)17-9-5-6-12-18(17)2;1-10-4-5-11(15(21)22-3)8-13(10)14-7-6-12(9-20(14)2)16(17,18)19;1-11-10-15(18-3)19-16(11)14-9-8-12-6-4-5-7-13(12)17(14)2;1-10-8-12(15)9-13(11(10)2)14-6-4-5-7-16(14)3;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2/h3-14H,1-2H3;3-12H,1-2H3;4-9H,1-3H3;4-10H,1-3H3;4-9H,1-3H3;3-9H,1-2H3/q6*+1
InChIKeyYIAFCTPTFBGAEC-UHFFFAOYSA-N
XLogP18.87
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms108
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001448.80
LogP ≤ 518.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
The IUPAC name of 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium (CID 161334754) is 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium.
What is the SMILES notation for 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
The canonical SMILES for 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium is COC(=O)c1ccc(C)c(-c2ccc(C(F)(F)F)c[n+]2C)c1.COc1cc(C)c(-c2ccc3ccccc3[n+]2C)o1.Cc1c(-c2cccc[n+]2C)ccc2ccccc12.Cc1cc(F)cc(-c2cccc[n+]2C)c1C.Cc1ccccc1-c1cccc(-c2ccccc2)[n+]1C.Cc1ccccc1-n1ccc[n+]1C.
What is the InChIKey of 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
The InChIKey is YIAFCTPTFBGAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C17H16N.C16H15F3NO2.C16H16NO2.C14H15FN.C11H13N2/c1-15-9-6-7-12-17(15)19-14-8-13-18(20(19)2)16-10-4-3-5-11-16;1-13-15-8-4-3-7-14(15)10-11-16(13)17-9-5-6-12-18(17)2;1-10-4-5-11(15(21)22-3)8-13(10)14-7-6-12(9-20(14)2)16(17,18)19;1-11-10-15(18-3)19-16(11)14-9-8-12-6-4-5-7-13(12)17(14)2;1-10-8-12(15)9-13(11(10)2)14-6-4-5-7-16(14)3;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2/h3-14H,1-2H3;3-12H,1-2H3;4-9H,1-3H3;4-10H,1-3H3;4-9H,1-3H3;3-9H,1-2H3/q6*+1.
What are the key properties of 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium has a molecular weight of 1448.80 g/mol, XLogP of 18.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,3-dimethylphenyl)-1-methylpyridin-1-ium;2-(5-methoxy-3-methylfuran-2-yl)-1-methylquinolin-1-ium;methyl 4-methyl-3-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]benzoate;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium is sourced from PubChem (CID 161334754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).