1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium

C28H25N2O+ — CID 3113694

IUPAC1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium
SMILESCOc1ccc(-c2n(Cc3ccccc3)c3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C28H25N2O/c1-31-25-18-16-24(17-19-25)28-29(20-22-10-4-2-5-11-22)26-14-8-9-15-27(26)30(28)21-23-12-6-3-7-13-23/h2-19H,20-21H2,1H3/q+1
InChIKeyYWFDALCOUZEVSL-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.70
Rot. Bonds6

About 1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium

1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium (PubChem CID 3113694) has the molecular formula C28H25N2O+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium
PubChem CID3113694
Molecular FormulaC28H25N2O+
Molecular Weight405.52 g/mol
Exact Mass405.20
IUPAC Name1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium
SMILESCOc1ccc(-c2n(Cc3ccccc3)c3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C28H25N2O/c1-31-25-18-16-24(17-19-25)28-29(20-22-10-4-2-5-11-22)26-14-8-9-15-27(26)30(28)21-23-12-6-3-7-13-23/h2-19H,20-21H2,1H3/q+1
InChIKeyYWFDALCOUZEVSL-UHFFFAOYSA-N
XLogP5.70
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.70
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-(4-methoxyphenyl)benzimidazol-3-ium?
The IUPAC name of 1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium (CID 3113694) is 1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium.
What is the SMILES notation for 1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium?
The canonical SMILES for 1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium is COc1ccc(-c2n(Cc3ccccc3)c3ccccc3[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium?
The InChIKey is YWFDALCOUZEVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2O/c1-31-25-18-16-24(17-19-25)28-29(20-22-10-4-2-5-11-22)26-14-8-9-15-27(26)30(28)21-23-12-6-3-7-13-23/h2-19H,20-21H2,1H3/q+1.
What are the key properties of 1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium?
1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium has a molecular weight of 405.52 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium is sourced from PubChem (CID 3113694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).