1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide

C23H26Br2N4 — CID 139240998

About 1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide

1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide (PubChem CID 139240998) has the molecular formula C23H26Br2N4 and a molecular weight of 518.30 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide.

Molecular Properties

• Compound Name: 1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide
• PubChem CID: 139240998
• Molecular Formula: C23H26Br2N4
• Molecular Weight: 518.30 g/mol
• Exact Mass: 516.05
• IUPAC Name: 1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide
• SMILES: C=CCn1c[n+](CCC[n+]2cn(CC=C)c3ccccc32)c2ccccc21.[Br-].[Br-]
• InChI: InChI=1S/C23H26N4.2BrH/c1-3-14-24-18-26(22-12-7-5-10-20(22)24)16-9-17-27-19-25(15-4-2)21-11-6-8-13-23(21)27;;/h3-8,10-13,18-19H,1-2,9,14-17H2;2*1H/q+2;;/p-2
• InChIKey: FBKRQYUEBDYMAC-UHFFFAOYSA-L
• XLogP: -2.36
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.30
LogP ≤ 5	-2.36
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-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide?

The IUPAC name of 1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide (CID 139240998) is 1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide.

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

The canonical SMILES for 1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide is C=CCn1c[n+](CCC[n+]2cn(CC=C)c3ccccc32)c2ccccc21.[Br-].[Br-].

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

The InChIKey is FBKRQYUEBDYMAC-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H26N4.2BrH/c1-3-14-24-18-26(22-12-7-5-10-20(22)24)16-9-17-27-19-25(15-4-2)21-11-6-8-13-23(21)27;;/h3-8,10-13,18-19H,1-2,9,14-17H2;2*1H/q+2;;/p-2.

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

1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide has a molecular weight of 518.30 g/mol, XLogP of -2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide is sourced from PubChem (CID 139240998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).