1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide

C27H24Br2N2O — CID 71726804

IUPAC1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide
SMILESCCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1Cc1ccccc1Br.[Br-]
InChIInChI=1S/C27H24BrN2O.BrH/c1-2-26-29(18-21-12-6-8-14-24(21)28)16-17-30(26)19-23-22-13-7-9-15-25(22)31-27(23)20-10-4-3-5-11-20;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyMIAGNODXRNWJBU-UHFFFAOYSA-M
MW552.31 g/mol
LogP3.61
Rot. Bonds6

About 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide

1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide (PubChem CID 71726804) has the molecular formula C27H24Br2N2O and a molecular weight of 552.31 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide
PubChem CID71726804
Molecular FormulaC27H24Br2N2O
Molecular Weight552.31 g/mol
Exact Mass550.03
IUPAC Name1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide
SMILESCCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1Cc1ccccc1Br.[Br-]
InChIInChI=1S/C27H24BrN2O.BrH/c1-2-26-29(18-21-12-6-8-14-24(21)28)16-17-30(26)19-23-22-13-7-9-15-25(22)31-27(23)20-10-4-3-5-11-20;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyMIAGNODXRNWJBU-UHFFFAOYSA-M
XLogP3.61
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.31
LogP ≤ 53.61
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 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide (CID 71726804) is 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide is CCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1Cc1ccccc1Br.[Br-].
What is the InChIKey of 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide?
The InChIKey is MIAGNODXRNWJBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24BrN2O.BrH/c1-2-26-29(18-21-12-6-8-14-24(21)28)16-17-30(26)19-23-22-13-7-9-15-25(22)31-27(23)20-10-4-3-5-11-20;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide?
1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide has a molecular weight of 552.31 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-1-ium bromide is sourced from PubChem (CID 71726804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).