1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium

C27H34N4+2 — CID 139070007

About 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium

1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium (PubChem CID 139070007) has the molecular formula C27H34N4+2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium
• PubChem CID: 139070007
• Molecular Formula: C27H34N4+2
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.28
• IUPAC Name: 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium
• SMILES: CC(C)=CC[n+]1cn(CCCn2c[n+](CC=C(C)C)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C27H34N4/c1-22(2)14-18-30-20-28(24-10-5-7-12-26(24)30)16-9-17-29-21-31(19-15-23(3)4)27-13-8-6-11-25(27)29/h5-8,10-15,20-21H,9,16-19H2,1-4H3/q+2
• InChIKey: LHKUQDKUTSOKPR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium?

The IUPAC name of 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium (CID 139070007) is 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium.

What is the SMILES notation for 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium?

The canonical SMILES for 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium is CC(C)=CC[n+]1cn(CCCn2c[n+](CC=C(C)C)c3ccccc32)c2ccccc21.

What is the InChIKey of 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium?

The InChIKey is LHKUQDKUTSOKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4/c1-22(2)14-18-30-20-28(24-10-5-7-12-26(24)30)16-9-17-29-21-31(19-15-23(3)4)27-13-8-6-11-25(27)29/h5-8,10-15,20-21H,9,16-19H2,1-4H3/q+2.

What are the key properties of 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium?

1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium has a molecular weight of 414.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium is sourced from PubChem (CID 139070007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).