1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium

C28H32N4+2 — CID 102307018

About 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium

1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium (PubChem CID 102307018) has the molecular formula C28H32N4+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
• PubChem CID: 102307018
• Molecular Formula: C28H32N4+2
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.26
• IUPAC Name: 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
• SMILES: CC(C)(C)[n+]1cn(-c2cccc(-n3c[n+](C(C)(C)C)c4ccccc43)c2)c2ccccc21
• InChI: InChI=1S/C28H32N4/c1-27(2,3)31-19-29(23-14-7-9-16-25(23)31)21-12-11-13-22(18-21)30-20-32(28(4,5)6)26-17-10-8-15-24(26)30/h7-20H,1-6H3/q+2
• InChIKey: QEGUOGPVYZFJTR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium?

The IUPAC name of 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium (CID 102307018) is 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium.

What is the SMILES notation for 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium?

The canonical SMILES for 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium is CC(C)(C)[n+]1cn(-c2cccc(-n3c[n+](C(C)(C)C)c4ccccc43)c2)c2ccccc21.

What is the InChIKey of 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium?

The InChIKey is QEGUOGPVYZFJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4/c1-27(2,3)31-19-29(23-14-7-9-16-25(23)31)21-12-11-13-22(18-21)30-20-32(28(4,5)6)26-17-10-8-15-24(26)30/h7-20H,1-6H3/q+2.

What are the key properties of 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium?

1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium has a molecular weight of 424.59 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 102307018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).