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

C28H25BrN2O2 — CID 71726682

IUPAC2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide
SMILESCCc1n(CC(=O)c2ccccc2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.[Br-]
InChIInChI=1S/C28H25N2O2.BrH/c1-2-27-29(17-18-30(27)20-25(31)21-11-5-3-6-12-21)19-24-23-15-9-10-16-26(23)32-28(24)22-13-7-4-8-14-22;/h3-18H,2,19-20H2,1H3;1H/q+1;/p-1
InChIKeyXVERCWYMYVCCLZ-UHFFFAOYSA-M
MW501.42 g/mol
LogP2.69
Rot. Bonds7

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

2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide (PubChem CID 71726682) has the molecular formula C28H25BrN2O2 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide
PubChem CID71726682
Molecular FormulaC28H25BrN2O2
Molecular Weight501.42 g/mol
Exact Mass500.11
IUPAC Name2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide
SMILESCCc1n(CC(=O)c2ccccc2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.[Br-]
InChIInChI=1S/C28H25N2O2.BrH/c1-2-27-29(17-18-30(27)20-25(31)21-11-5-3-6-12-21)19-24-23-15-9-10-16-26(23)32-28(24)22-13-7-4-8-14-22;/h3-18H,2,19-20H2,1H3;1H/q+1;/p-1
InChIKeyXVERCWYMYVCCLZ-UHFFFAOYSA-M
XLogP2.69
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-phenylethanone bromide?
The IUPAC name of 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide (CID 71726682) is 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide is CCc1n(CC(=O)c2ccccc2)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-phenylethanone bromide?
The InChIKey is XVERCWYMYVCCLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25N2O2.BrH/c1-2-27-29(17-18-30(27)20-25(31)21-11-5-3-6-12-21)19-24-23-15-9-10-16-26(23)32-28(24)22-13-7-4-8-14-22;/h3-18H,2,19-20H2,1H3;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-phenylethanone bromide?
2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 501.42 g/mol, XLogP of 2.69, 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-phenylethanone bromide is sourced from PubChem (CID 71726682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).