2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide

C32H27BrN2O2 — CID 71726802

About 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide

2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 71726802) has the molecular formula C32H27BrN2O2 and a molecular weight of 551.48 g/mol. Its IUPAC name is 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

Molecular Properties

• Compound Name: 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
• PubChem CID: 71726802
• Molecular Formula: C32H27BrN2O2
• Molecular Weight: 551.48 g/mol
• Exact Mass: 550.13
• IUPAC Name: 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
• SMILES: CCc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.[Br-]
• InChI: InChI=1S/C32H27N2O2.BrH/c1-2-31-33(18-19-34(31)22-29(35)26-17-16-23-10-6-7-13-25(23)20-26)21-28-27-14-8-9-15-30(27)36-32(28)24-11-4-3-5-12-24;/h3-20H,2,21-22H2,1H3;1H/q+1;/p-1
• InChIKey: JIAJIXWPENZSJE-UHFFFAOYSA-M
• XLogP: 3.84
• TPSA: 39.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide?

The IUPAC name of 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 71726802) is 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

What is the SMILES notation for 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide?

The canonical SMILES for 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide is CCc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.[Br-].

What is the InChIKey of 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide?

The InChIKey is JIAJIXWPENZSJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H27N2O2.BrH/c1-2-31-33(18-19-34(31)22-29(35)26-17-16-23-10-6-7-13-25(23)20-26)21-28-27-14-8-9-15-30(27)36-32(28)24-11-4-3-5-12-24;/h3-20H,2,21-22H2,1H3;1H/q+1;/p-1.

What are the key properties of 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide?

2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 551.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 71726802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).