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

C24H27N2O+ — CID 71509889

IUPAC1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium
SMILESCCCC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1CC
InChIInChI=1S/C24H27N2O/c1-3-5-15-25-16-17-26(23(25)4-2)24(19-11-7-6-8-12-19)22-18-20-13-9-10-14-21(20)27-22/h6-14,16-18,24H,3-5,15H2,1-2H3/q+1
InChIKeyJBGRGAYVRBYTCT-UHFFFAOYSA-N
MW359.49 g/mol
LogP5.52
Rot. Bonds7

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

1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium (PubChem CID 71509889) has the molecular formula C24H27N2O+ and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium
PubChem CID71509889
Molecular FormulaC24H27N2O+
Molecular Weight359.49 g/mol
Exact Mass359.21
IUPAC Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium
SMILESCCCC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1CC
InChIInChI=1S/C24H27N2O/c1-3-5-15-25-16-17-26(23(25)4-2)24(19-11-7-6-8-12-19)22-18-20-13-9-10-14-21(20)27-22/h6-14,16-18,24H,3-5,15H2,1-2H3/q+1
InChIKeyJBGRGAYVRBYTCT-UHFFFAOYSA-N
XLogP5.52
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium with MolForge

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Related Compounds

2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone
CID 71509881
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium
CID 71509450
1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium
CID 71509307
4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole
CID 57079600
1-[1-benzofuran-2-yl(phenyl)methyl]pyrrolidine
CID 71560868
2-[(1R)-3-methyl-1-phenylbutyl]-1-benzofuran
CID 134949472
1-benzhydryl-3-butylbenzimidazol-3-ium bromide
CID 166001673
2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 71510047
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792
1-(1-benzofuran-2-yl)heptan-1-ol
CID 63089894
1-(1-benzofuran-2-yl)-N-methyldecan-1-amine
CID 63418238

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium?
The IUPAC name of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium (CID 71509889) is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium.
What is the SMILES notation for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium?
The canonical SMILES for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium is CCCC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1CC.
What is the InChIKey of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium?
The InChIKey is JBGRGAYVRBYTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O/c1-3-5-15-25-16-17-26(23(25)4-2)24(19-11-7-6-8-12-19)22-18-20-13-9-10-14-21(20)27-22/h6-14,16-18,24H,3-5,15H2,1-2H3/q+1.
What are the key properties of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium?
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium has a molecular weight of 359.49 g/mol, XLogP of 5.52, 7 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-butyl-2-ethylimidazol-3-ium is sourced from PubChem (CID 71509889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).