1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide

C21H21IN2O — CID 70691824

IUPAC1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide
SMILESCCCC[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1.[I-]
InChIInChI=1S/C21H21N2O.HI/c1-2-3-12-22-13-14-23(16-22)19-10-8-17(9-11-19)21-15-18-6-4-5-7-20(18)24-21;/h4-11,13-16H,2-3,12H2,1H3;1H/q+1;/p-1
InChIKeyJMOKUUXQAFVRKN-UHFFFAOYSA-M
MW444.32 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide

1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide (PubChem CID 70691824) has the molecular formula C21H21IN2O and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide.

Molecular Properties

Compound Name1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide
PubChem CID70691824
Molecular FormulaC21H21IN2O
Molecular Weight444.32 g/mol
Exact Mass444.07
IUPAC Name1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide
SMILESCCCC[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1.[I-]
InChIInChI=1S/C21H21N2O.HI/c1-2-3-12-22-13-14-23(16-22)19-10-8-17(9-11-19)21-15-18-6-4-5-7-20(18)24-21;/h4-11,13-16H,2-3,12H2,1H3;1H/q+1;/p-1
InChIKeyJMOKUUXQAFVRKN-UHFFFAOYSA-M
XLogP1.98
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide?
The IUPAC name of 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide (CID 70691824) is 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide.
What is the SMILES notation for 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide?
The canonical SMILES for 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide is CCCC[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1.[I-].
What is the InChIKey of 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide?
The InChIKey is JMOKUUXQAFVRKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O.HI/c1-2-3-12-22-13-14-23(16-22)19-10-8-17(9-11-19)21-15-18-6-4-5-7-20(18)24-21;/h4-11,13-16H,2-3,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide?
1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide has a molecular weight of 444.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide is sourced from PubChem (CID 70691824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).