1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium

C25H20BrN2O+ — CID 3113786

IUPAC1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium
SMILESBrc1ccc(-c2n(Cc3ccccc3)c3ccccc3[n+]2Cc2ccccc2)o1
InChIInChI=1S/C25H20BrN2O/c26-24-16-15-23(29-24)25-27(17-19-9-3-1-4-10-19)21-13-7-8-14-22(21)28(25)18-20-11-5-2-6-12-20/h1-16H,17-18H2/q+1
InChIKeyUMNBRKGUABJGMX-UHFFFAOYSA-N
MW444.35 g/mol
LogP6.05
Rot. Bonds5

About 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium

1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium (PubChem CID 3113786) has the molecular formula C25H20BrN2O+ and a molecular weight of 444.35 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium
PubChem CID3113786
Molecular FormulaC25H20BrN2O+
Molecular Weight444.35 g/mol
Exact Mass443.08
IUPAC Name1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium
SMILESBrc1ccc(-c2n(Cc3ccccc3)c3ccccc3[n+]2Cc2ccccc2)o1
InChIInChI=1S/C25H20BrN2O/c26-24-16-15-23(29-24)25-27(17-19-9-3-1-4-10-19)21-13-7-8-14-22(21)28(25)18-20-11-5-2-6-12-20/h1-16H,17-18H2/q+1
InChIKeyUMNBRKGUABJGMX-UHFFFAOYSA-N
XLogP6.05
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 56.05
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 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium?
The IUPAC name of 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium (CID 3113786) is 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium.
What is the SMILES notation for 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium?
The canonical SMILES for 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium is Brc1ccc(-c2n(Cc3ccccc3)c3ccccc3[n+]2Cc2ccccc2)o1.
What is the InChIKey of 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium?
The InChIKey is UMNBRKGUABJGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN2O/c26-24-16-15-23(29-24)25-27(17-19-9-3-1-4-10-19)21-13-7-8-14-22(21)28(25)18-20-11-5-2-6-12-20/h1-16H,17-18H2/q+1.
What are the key properties of 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium?
1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium has a molecular weight of 444.35 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(5-bromofuran-2-yl)benzimidazol-3-ium is sourced from PubChem (CID 3113786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).