2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

C36H29BrN2O4 — CID 162657974

About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 162657974) has the molecular formula C36H29BrN2O4 and a molecular weight of 633.54 g/mol. Its IUPAC name is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

• Compound Name: 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
• PubChem CID: 162657974
• Molecular Formula: C36H29BrN2O4
• Molecular Weight: 633.54 g/mol
• Exact Mass: 632.13
• IUPAC Name: 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
• SMILES: COc1ccc(C(=O)C[n+]2c(C)n(CC=C(c3cc4ccccc4o3)c3cc4ccccc4o3)c3ccccc32)cc1.[Br-]
• InChI: InChI=1S/C36H29N2O4.BrH/c1-24-37(30-11-5-6-12-31(30)38(24)23-32(39)25-15-17-28(40-2)18-16-25)20-19-29(35-21-26-9-3-7-13-33(26)41-35)36-22-27-10-4-8-14-34(27)42-36;/h3-19,21-22H,20,23H2,1-2H3;1H/q+1;/p-1
• InChIKey: YKFDHRUTGIFDBV-UHFFFAOYSA-M
• XLogP: 4.76
• TPSA: 61.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

The IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 162657974) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

What is the SMILES notation for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

The canonical SMILES for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2c(C)n(CC=C(c3cc4ccccc4o3)c3cc4ccccc4o3)c3ccccc32)cc1.[Br-].

What is the InChIKey of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

The InChIKey is YKFDHRUTGIFDBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H29N2O4.BrH/c1-24-37(30-11-5-6-12-31(30)38(24)23-32(39)25-15-17-28(40-2)18-16-25)20-19-29(35-21-26-9-3-7-13-33(26)41-35)36-22-27-10-4-8-14-34(27)42-36;/h3-19,21-22H,20,23H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 633.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 162657974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).