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

C32H27BrN2O2 — CID 71726802

IUPAC2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCCc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.[Br-]
InChIInChI=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
InChIKeyJIAJIXWPENZSJE-UHFFFAOYSA-M
MW551.48 g/mol
LogP3.84
Rot. Bonds7

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 Name2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
PubChem CID71726802
Molecular FormulaC32H27BrN2O2
Molecular Weight551.48 g/mol
Exact Mass550.13
IUPAC Name2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCCc1n(CC(=O)c2ccc3ccccc3c2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.[Br-]
InChIInChI=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
InChIKeyJIAJIXWPENZSJE-UHFFFAOYSA-M
XLogP3.84
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).