5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole

C58H66N8O2+2 — CID 170398518

About 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole

5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole (PubChem CID 170398518) has the molecular formula C58H66N8O2+2 and a molecular weight of 907.22 g/mol. Its IUPAC name is 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole.

Molecular Properties

• Compound Name: 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole
• PubChem CID: 170398518
• Molecular Formula: C58H66N8O2+2
• Molecular Weight: 907.22 g/mol
• Exact Mass: 906.53
• IUPAC Name: 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole
• SMILES: Cc1ccc(-c2ccc3c(c2)nc(-c2n(-c4c(C(C)C)cccc4C(C)C)cc(Oc4ccccc4C)[n+]2C)n3C)cc1Oc1cn(-c2c(C(C)C)cccc2C(C)C)c(-c2cncn2C)[n+]1C
• InChI: InChI=1S/C58H66N8O2/c1-35(2)43-20-17-21-44(36(3)4)54(43)65-32-52(63(13)57(65)49-31-59-34-61(49)11)68-51-30-42(26-25-40(51)10)41-27-28-48-47(29-41)60-56(62(48)12)58-64(14)53(67-50-24-16-15-19-39(50)9)33-66(58)55-45(37(5)6)22-18-23-46(55)38(7)8/h15-38H,1-14H3/q+2
• InChIKey: SAWBDSHCEOSSLL-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 71.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.22
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole?

The IUPAC name of 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole (CID 170398518) is 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole.

What is the SMILES notation for 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole?

The canonical SMILES for 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole is Cc1ccc(-c2ccc3c(c2)nc(-c2n(-c4c(C(C)C)cccc4C(C)C)cc(Oc4ccccc4C)[n+]2C)n3C)cc1Oc1cn(-c2c(C(C)C)cccc2C(C)C)c(-c2cncn2C)[n+]1C.

What is the InChIKey of 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole?

The InChIKey is SAWBDSHCEOSSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N8O2/c1-35(2)43-20-17-21-44(36(3)4)54(43)65-32-52(63(13)57(65)49-31-59-34-61(49)11)68-51-30-42(26-25-40(51)10)41-27-28-48-47(29-41)60-56(62(48)12)58-64(14)53(67-50-24-16-15-19-39(50)9)33-66(58)55-45(37(5)6)22-18-23-46(55)38(7)8/h15-38H,1-14H3/q+2.

What are the key properties of 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole?

5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole has a molecular weight of 907.22 g/mol, XLogP of 13.23, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methylimidazol-4-yl)imidazol-3-ium-4-yl]oxy-4-methylphenyl]-2-[1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)imidazol-3-ium-2-yl]-1-methylbenzimidazole is sourced from PubChem (CID 170398518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).