1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium

C25H21N2O+ — CID 71509307

IUPAC1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium
SMILESc1ccc(C[n+]2ccn(C(c3ccccc3)c3cc4ccccc4o3)c2)cc1
InChIInChI=1S/C25H21N2O/c1-3-9-20(10-4-1)18-26-15-16-27(19-26)25(21-11-5-2-6-12-21)24-17-22-13-7-8-14-23(22)28-24/h1-17,19,25H,18H2/q+1
InChIKeyIBYZNLGVLQZQST-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.21
Rot. Bonds5

About 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium

1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium (PubChem CID 71509307) has the molecular formula C25H21N2O+ and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium
PubChem CID71509307
Molecular FormulaC25H21N2O+
Molecular Weight365.46 g/mol
Exact Mass365.16
IUPAC Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium
SMILESc1ccc(C[n+]2ccn(C(c3ccccc3)c3cc4ccccc4o3)c2)cc1
InChIInChI=1S/C25H21N2O/c1-3-9-20(10-4-1)18-26-15-16-27(19-26)25(21-11-5-2-6-12-21)24-17-22-13-7-8-14-23(22)28-24/h1-17,19,25H,18H2/q+1
InChIKeyIBYZNLGVLQZQST-UHFFFAOYSA-N
XLogP5.21
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium
CID 71509450
4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole
CID 57079600
1-[1-benzofuran-2-yl(phenyl)methyl]pyrrolidine
CID 71560868
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium
CID 71509889
2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone
CID 71509881
1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide
CID 87121392
2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 71510047
2-[(1R)-3-methyl-1-phenylbutyl]-1-benzofuran
CID 134949472
5-[1-[(R)-1-benzofuran-2-yl(phenyl)methyl]triazol-4-yl]-5H-tetrazole
CID 174625245
1-[(5-chloro-1-benzofuran-2-yl)-phenylmethyl]imidazole
CID 21277774
[1-(1-benzofuran-2-yl)-2-phenylethyl]hydrazine
CID 105195415
1-(1-benzofuran-2-yl)-N-methyl-2-phenylethanamine
CID 61064024

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium?
The IUPAC name of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium (CID 71509307) is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium.
What is the SMILES notation for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium?
The canonical SMILES for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium is c1ccc(C[n+]2ccn(C(c3ccccc3)c3cc4ccccc4o3)c2)cc1.
What is the InChIKey of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium?
The InChIKey is IBYZNLGVLQZQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O/c1-3-9-20(10-4-1)18-26-15-16-27(19-26)25(21-11-5-2-6-12-21)24-17-22-13-7-8-14-23(22)28-24/h1-17,19,25H,18H2/q+1.
What are the key properties of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium?
1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium has a molecular weight of 365.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium is sourced from PubChem (CID 71509307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).