methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate

C54H40F10N4O4+4 — CID 170396482

About methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate

methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate (PubChem CID 170396482) has the molecular formula C54H40F10N4O4+4 and a molecular weight of 998.92 g/mol. Its IUPAC name is methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate
• PubChem CID: 170396482
• Molecular Formula: C54H40F10N4O4+4
• Molecular Weight: 998.92 g/mol
• Exact Mass: 998.29
• IUPAC Name: methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OC)cc4)c[n+]3C[n+]3cc(C(F)(F)F)ccc3-c3c(C)cc(F)cc3F)[n+](Cc3cc(F)cc(F)c3-c3ccc(C(F)(F)F)c[n+]3C)c2)cc1
• InChI: InChI=1S/C54H40F10N4O4/c1-31-21-41(55)23-43(57)49(31)48-20-16-40(54(62,63)64)29-68(48)30-67-26-37(33-7-11-35(12-8-33)52(70)72-4)14-18-46(67)45-17-13-36(32-5-9-34(10-6-32)51(69)71-3)25-66(45)27-38-22-42(56)24-44(58)50(38)47-19-15-39(28-65(47)2)53(59,60)61/h5-26,28-29H,27,30H2,1-4H3/q+4
• InChIKey: DWMGCIIUZXUKBC-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 68.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.92
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate?

The IUPAC name of methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate (CID 170396482) is methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate.

What is the SMILES notation for methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate?

The canonical SMILES for methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate is COC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OC)cc4)c[n+]3C[n+]3cc(C(F)(F)F)ccc3-c3c(C)cc(F)cc3F)[n+](Cc3cc(F)cc(F)c3-c3ccc(C(F)(F)F)c[n+]3C)c2)cc1.

What is the InChIKey of methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate?

The InChIKey is DWMGCIIUZXUKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40F10N4O4/c1-31-21-41(55)23-43(57)49(31)48-20-16-40(54(62,63)64)29-68(48)30-67-26-37(33-7-11-35(12-8-33)52(70)72-4)14-18-46(67)45-17-13-36(32-5-9-34(10-6-32)51(69)71-3)25-66(45)27-38-22-42(56)24-44(58)50(38)47-19-15-39(28-65(47)2)53(59,60)61/h5-26,28-29H,27,30H2,1-4H3/q+4.

What are the key properties of methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate?

methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate has a molecular weight of 998.92 g/mol, XLogP of 10.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[1-[[2-(2,4-difluoro-6-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]-5-(4-methoxycarbonylphenyl)pyridin-1-ium-2-yl]-1-[[3,5-difluoro-2-[1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]phenyl]methyl]pyridin-1-ium-3-yl]benzoate is sourced from PubChem (CID 170396482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).