1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium

C41H40N8+4 — CID 102053425

About 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium

1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium (PubChem CID 102053425) has the molecular formula C41H40N8+4 and a molecular weight of 644.83 g/mol. Its IUPAC name is 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium
• PubChem CID: 102053425
• Molecular Formula: C41H40N8+4
• Molecular Weight: 644.83 g/mol
• Exact Mass: 644.34
• IUPAC Name: 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium
• SMILES: C[n+]1ccn(-c2ccc(C(c3ccc(-n4cc[n+](C)c4)cc3)(c3ccc(-n4cc[n+](C)c4)cc3)c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1
• InChI: InChI=1S/C41H40N8/c1-42-21-25-46(29-42)37-13-5-33(6-14-37)41(34-7-15-38(16-8-34)47-26-22-43(2)30-47,35-9-17-39(18-10-35)48-27-23-44(3)31-48)36-11-19-40(20-12-36)49-28-24-45(4)32-49/h5-32H,1-4H3/q+4
• InChIKey: MOTUQBKBXMNMAN-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 35.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.83
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium?

The IUPAC name of 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium (CID 102053425) is 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium.

What is the SMILES notation for 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium?

The canonical SMILES for 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium is C[n+]1ccn(-c2ccc(C(c3ccc(-n4cc[n+](C)c4)cc3)(c3ccc(-n4cc[n+](C)c4)cc3)c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1.

What is the InChIKey of 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium?

The InChIKey is MOTUQBKBXMNMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N8/c1-42-21-25-46(29-42)37-13-5-33(6-14-37)41(34-7-15-38(16-8-34)47-26-22-43(2)30-47,35-9-17-39(18-10-35)48-27-23-44(3)31-48)36-11-19-40(20-12-36)49-28-24-45(4)32-49/h5-32H,1-4H3/q+4.

What are the key properties of 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium?

1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium has a molecular weight of 644.83 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium is sourced from PubChem (CID 102053425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).