1,3-dibenzylbenzimidazol-3-ium chloride

C21H19ClN2 — CID 2933784

IUPAC1,3-dibenzylbenzimidazol-3-ium chloride
SMILES[Cl-].c1ccc(Cn2c[n+](Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H19N2.ClH/c1-3-9-18(10-4-1)15-22-17-23(16-19-11-5-2-6-12-19)21-14-8-7-13-20(21)22;/h1-14,17H,15-16H2;1H/q+1;/p-1
InChIKeyCSFOFEZIBMHEPB-UHFFFAOYSA-M
MW334.85 g/mol
LogP1.03
Rot. Bonds4

About 1,3-dibenzylbenzimidazol-3-ium chloride

1,3-dibenzylbenzimidazol-3-ium chloride (PubChem CID 2933784) has the molecular formula C21H19ClN2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 1,3-dibenzylbenzimidazol-3-ium chloride.

Molecular Properties

Compound Name1,3-dibenzylbenzimidazol-3-ium chloride
PubChem CID2933784
Molecular FormulaC21H19ClN2
Molecular Weight334.85 g/mol
Exact Mass334.12
IUPAC Name1,3-dibenzylbenzimidazol-3-ium chloride
SMILES[Cl-].c1ccc(Cn2c[n+](Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H19N2.ClH/c1-3-9-18(10-4-1)15-22-17-23(16-19-11-5-2-6-12-19)21-14-8-7-13-20(21)22;/h1-14,17H,15-16H2;1H/q+1;/p-1
InChIKeyCSFOFEZIBMHEPB-UHFFFAOYSA-M
XLogP1.03
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dibenzylbenzimidazol-3-ium chloride?
The IUPAC name of 1,3-dibenzylbenzimidazol-3-ium chloride (CID 2933784) is 1,3-dibenzylbenzimidazol-3-ium chloride.
What is the SMILES notation for 1,3-dibenzylbenzimidazol-3-ium chloride?
The canonical SMILES for 1,3-dibenzylbenzimidazol-3-ium chloride is [Cl-].c1ccc(Cn2c[n+](Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1,3-dibenzylbenzimidazol-3-ium chloride?
The InChIKey is CSFOFEZIBMHEPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19N2.ClH/c1-3-9-18(10-4-1)15-22-17-23(16-19-11-5-2-6-12-19)21-14-8-7-13-20(21)22;/h1-14,17H,15-16H2;1H/q+1;/p-1.
What are the key properties of 1,3-dibenzylbenzimidazol-3-ium chloride?
1,3-dibenzylbenzimidazol-3-ium chloride has a molecular weight of 334.85 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzylbenzimidazol-3-ium chloride is sourced from PubChem (CID 2933784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).