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

C22H23N2O+ — CID 71509450

IUPAC1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium
SMILESCCCC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1
InChIInChI=1S/C22H23N2O/c1-2-3-13-23-14-15-24(17-23)22(18-9-5-4-6-10-18)21-16-19-11-7-8-12-20(19)25-21/h4-12,14-17,22H,2-3,13H2,1H3/q+1
InChIKeyYXUHWSULIGZEKM-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.96
Rot. Bonds6

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

1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium (PubChem CID 71509450) has the molecular formula C22H23N2O+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium
PubChem CID71509450
Molecular FormulaC22H23N2O+
Molecular Weight331.44 g/mol
Exact Mass331.18
IUPAC Name1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium
SMILESCCCC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1
InChIInChI=1S/C22H23N2O/c1-2-3-13-23-14-15-24(17-23)22(18-9-5-4-6-10-18)21-16-19-11-7-8-12-20(19)25-21/h4-12,14-17,22H,2-3,13H2,1H3/q+1
InChIKeyYXUHWSULIGZEKM-UHFFFAOYSA-N
XLogP4.96
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.96
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-benzylimidazol-3-ium
CID 71509307
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium
CID 71509889
4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole
CID 57079600
1-[1-benzofuran-2-yl(phenyl)methyl]pyrrolidine
CID 71560868
2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone
CID 71509881
2-[(1R)-3-methyl-1-phenylbutyl]-1-benzofuran
CID 134949472
1-(1-benzofuran-2-yl)heptan-1-ol
CID 63089894
1-(1-benzofuran-2-yl)-N-methyldecan-1-amine
CID 63418238
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344
1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide
CID 56661537
2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride
CID 158638414
1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium
CID 162142963

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium?
The IUPAC name of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium (CID 71509450) is 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium.
What is the SMILES notation for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium?
The canonical SMILES for 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium is CCCC[n+]1ccn(C(c2ccccc2)c2cc3ccccc3o2)c1.
What is the InChIKey of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium?
The InChIKey is YXUHWSULIGZEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O/c1-2-3-13-23-14-15-24(17-23)22(18-9-5-4-6-10-18)21-16-19-11-7-8-12-20(19)25-21/h4-12,14-17,22H,2-3,13H2,1H3/q+1.
What are the key properties of 1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium?
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium has a molecular weight of 331.44 g/mol, XLogP of 4.96, 6 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-butylimidazol-3-ium is sourced from PubChem (CID 71509450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).