2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium

C17H16BrN2O+ — CID 10427586

IUPAC2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C17H16BrN2O/c1-19-11-12-20(2)17(19)10-8-15-7-9-16(21-15)13-3-5-14(18)6-4-13/h3-12H,1-2H3/q+1/b10-8+
InChIKeyCGSJOHHUPYWJMZ-CSKARUKUSA-N
MW344.23 g/mol
LogP4.04
Rot. Bonds3

About 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium

2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium (PubChem CID 10427586) has the molecular formula C17H16BrN2O+ and a molecular weight of 344.23 g/mol. Its IUPAC name is 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium.

Molecular Properties

Compound Name2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
PubChem CID10427586
Molecular FormulaC17H16BrN2O+
Molecular Weight344.23 g/mol
Exact Mass343.04
IUPAC Name2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C17H16BrN2O/c1-19-11-12-20(2)17(19)10-8-15-7-9-16(21-15)13-3-5-14(18)6-4-13/h3-12H,1-2H3/q+1/b10-8+
InChIKeyCGSJOHHUPYWJMZ-CSKARUKUSA-N
XLogP4.04
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium?
The IUPAC name of 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium (CID 10427586) is 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium.
What is the SMILES notation for 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium?
The canonical SMILES for 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium is Cn1cc[n+](C)c1/C=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium?
The InChIKey is CGSJOHHUPYWJMZ-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16BrN2O/c1-19-11-12-20(2)17(19)10-8-15-7-9-16(21-15)13-3-5-14(18)6-4-13/h3-12H,1-2H3/q+1/b10-8+.
What are the key properties of 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium?
2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium has a molecular weight of 344.23 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium is sourced from PubChem (CID 10427586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).