2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

C29H21BrN2O2 — CID 57404426

IUPAC2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESO=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C29H21N2O2.BrH/c32-27(24-10-9-21-5-1-2-6-23(21)17-24)19-30-15-16-31(20-30)26-13-11-22(12-14-26)29-18-25-7-3-4-8-28(25)33-29;/h1-18,20H,19H2;1H/q+1;/p-1
InChIKeyBZMKEMXUPFKNEO-UHFFFAOYSA-M
MW509.40 g/mol
LogP3.22
Rot. Bonds5

About 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 57404426) has the molecular formula C29H21BrN2O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
PubChem CID57404426
Molecular FormulaC29H21BrN2O2
Molecular Weight509.40 g/mol
Exact Mass508.08
IUPAC Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESO=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C29H21N2O2.BrH/c32-27(24-10-9-21-5-1-2-6-23(21)17-24)19-30-15-16-31(20-30)26-13-11-22(12-14-26)29-18-25-7-3-4-8-28(25)33-29;/h1-18,20H,19H2;1H/q+1;/p-1
InChIKeyBZMKEMXUPFKNEO-UHFFFAOYSA-M
XLogP3.22
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 53.22
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-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 57404426) is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The InChIKey is BZMKEMXUPFKNEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H21N2O2.BrH/c32-27(24-10-9-21-5-1-2-6-23(21)17-24)19-30-15-16-31(20-30)26-13-11-22(12-14-26)29-18-25-7-3-4-8-28(25)33-29;/h1-18,20H,19H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 509.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 57404426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).