methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

C116H115F3N8O10+8 — CID 159260877

About methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 159260877) has the molecular formula C116H115F3N8O10+8 and a molecular weight of 1838.24 g/mol. Its IUPAC name is methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
• PubChem CID: 159260877
• Molecular Formula: C116H115F3N8O10+8
• Molecular Weight: 1838.24 g/mol
• Exact Mass: 1836.86
• IUPAC Name: methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc1.COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)cc1.COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1.COC(=O)c1cccc(C[n+]2ccc(-c3cc[n+](Cc4cccc(C(=O)OC)c4)cc3)cc2)c1
• InChI: InChI=1S/C34H40N2O2.C28H25F3N2O2.C28H26N2O4.C26H24N2O2/c1-33(2,3)30-20-26(21-31(22-30)34(4,5)6)24-36-18-14-28(15-19-36)27-12-16-35(17-13-27)23-25-8-10-29(11-9-25)32(37)38-7;1-20-15-22(17-26(16-20)28(29,30)31)19-33-13-9-24(10-14-33)23-7-11-32(12-8-23)18-21-3-5-25(6-4-21)27(34)35-2;1-33-27(31)25-7-3-5-21(17-25)19-29-13-9-23(10-14-29)24-11-15-30(16-12-24)20-22-6-4-8-26(18-22)28(32)34-2;1-30-26(29)25-9-7-22(8-10-25)20-28-17-13-24(14-18-28)23-11-15-27(16-12-23)19-21-5-3-2-4-6-21/h8-22H,23-24H2,1-7H3;3-17H,18-19H2,1-2H3;3-18H,19-20H2,1-2H3;2-18H,19-20H2,1H3/q4*+2
• InChIKey: KWMIXJRIPATSOM-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 162.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1838.24
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 159260877) is methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc1.COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)cc1.COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1.COC(=O)c1cccc(C[n+]2ccc(-c3cc[n+](Cc4cccc(C(=O)OC)c4)cc3)cc2)c1.

What is the InChIKey of methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?

The InChIKey is KWMIXJRIPATSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2.C28H25F3N2O2.C28H26N2O4.C26H24N2O2/c1-33(2,3)30-20-26(21-31(22-30)34(4,5)6)24-36-18-14-28(15-19-36)27-12-16-35(17-13-27)23-25-8-10-29(11-9-25)32(37)38-7;1-20-15-22(17-26(16-20)28(29,30)31)19-33-13-9-24(10-14-33)23-7-11-32(12-8-23)18-21-3-5-25(6-4-21)27(34)35-2;1-33-27(31)25-7-3-5-21(17-25)19-29-13-9-23(10-14-29)24-11-15-30(16-12-24)20-22-6-4-8-26(18-22)28(32)34-2;1-30-26(29)25-9-7-22(8-10-25)20-28-17-13-24(14-18-28)23-11-15-27(16-12-23)19-21-5-3-2-4-6-21/h8-22H,23-24H2,1-7H3;3-17H,18-19H2,1-2H3;3-18H,19-20H2,1-2H3;2-18H,19-20H2,1H3/q4*+2.

What are the key properties of methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?

methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 1838.24 g/mol, XLogP of 18.96, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 3-[[4-[1-[(3-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 159260877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).