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

C26H21BrN2O2 — CID 71726420

IUPAC1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1cc[n+](Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccccc1.[Br-]
InChIInChI=1S/C26H21N2O2.BrH/c29-24(20-9-3-1-4-10-20)18-28-16-15-27(19-28)17-23-22-13-7-8-14-25(22)30-26(23)21-11-5-2-6-12-21;/h1-16,19H,17-18H2;1H/q+1;/p-1
InChIKeyVAKCSAABQAJGAI-UHFFFAOYSA-M
MW473.37 g/mol
LogP2.12
Rot. Bonds6

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

1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide (PubChem CID 71726420) has the molecular formula C26H21BrN2O2 and a molecular weight of 473.37 g/mol. Its IUPAC name is 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide
PubChem CID71726420
Molecular FormulaC26H21BrN2O2
Molecular Weight473.37 g/mol
Exact Mass472.08
IUPAC Name1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1cc[n+](Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccccc1.[Br-]
InChIInChI=1S/C26H21N2O2.BrH/c29-24(20-9-3-1-4-10-20)18-28-16-15-27(19-28)17-23-22-13-7-8-14-25(22)30-26(23)21-11-5-2-6-12-21;/h1-16,19H,17-18H2;1H/q+1;/p-1
InChIKeyVAKCSAABQAJGAI-UHFFFAOYSA-M
XLogP2.12
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 52.12
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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Related Compounds

1H-Imidazole, 2-(2-benzofuranyl)-1-methyl-, monohydrochloride
CID 3073597
1H-Imidazole, 2-(2-benofuranyl)-1-ethyl-, monohydrochloride
CID 3073603
3-((1H-imidazol-1-yl)methyl)-9H-xanthen-9-one
CID 10588478
Acrylic acid derivative, 11
CID 10200281
1-(benzofuran-2-yl(4-chlorophenyl)methyl)-1H-imidazole
CID 9972577
3-(Imidazolylmethyl)flavone
CID 11847316
4-Imidazol-1-ylmethylxanthen-9-one
CID 46867542
1-Imidazol-1-ylmethylxanthen-9-one
CID 46867545
Azole, 6
CID 53348136
4-[2-(2-Imidazol-1-yl-ethyl)-benzofuran-5-yl]-benzonitrile
CID 10086941
4-(Imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile
CID 23365315
2-(3-Benzoyl-phenoxy)-4-imidazol-1-ylmethyl-benzonitrile
CID 44458257

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide?
The IUPAC name of 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide (CID 71726420) is 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide is O=C(Cn1cc[n+](Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is VAKCSAABQAJGAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N2O2.BrH/c29-24(20-9-3-1-4-10-20)18-28-16-15-27(19-28)17-23-22-13-7-8-14-25(22)30-26(23)21-11-5-2-6-12-21;/h1-16,19H,17-18H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide?
1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 473.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 71726420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).