1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide

C33H34N6 — CID 158674947

About 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide

1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide (PubChem CID 158674947) has the molecular formula C33H34N6 and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide.

Molecular Properties

• Compound Name: 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide
• PubChem CID: 158674947
• Molecular Formula: C33H34N6
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.28
• IUPAC Name: 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ncc(Cc2cccc(-n3[c-][n+](C)c4ccccc43)c2)[nH]1
• InChI: InChI=1S/C33H34N6/c1-22(2)27-12-9-13-28(23(3)4)31(27)38-17-16-34-33(38)32-35-20-25(36-32)18-24-10-8-11-26(19-24)39-21-37(5)29-14-6-7-15-30(29)39/h6-17,19-20,22-23H,18H2,1-5H3,(H,35,36)
• InChIKey: HGXXRWBRYOTRJI-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 55.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide?

The IUPAC name of 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide (CID 158674947) is 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide.

What is the SMILES notation for 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide?

The canonical SMILES for 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ncc(Cc2cccc(-n3[c-][n+](C)c4ccccc43)c2)[nH]1.

What is the InChIKey of 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide?

The InChIKey is HGXXRWBRYOTRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6/c1-22(2)27-12-9-13-28(23(3)4)31(27)38-17-16-34-33(38)32-35-20-25(36-32)18-24-10-8-11-26(19-24)39-21-37(5)29-14-6-7-15-30(29)39/h6-17,19-20,22-23H,18H2,1-5H3,(H,35,36).

What are the key properties of 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide?

1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide has a molecular weight of 514.68 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide is sourced from PubChem (CID 158674947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).