1-benzyl-3-phenylbenzimidazol-1-ium bromide

C20H17BrN2 — CID 118323118

IUPAC1-benzyl-3-phenylbenzimidazol-1-ium bromide
SMILES[Br-].c1ccc(C[n+]2cn(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C20H17N2.BrH/c1-3-9-17(10-4-1)15-21-16-22(18-11-5-2-6-12-18)20-14-8-7-13-19(20)21;/h1-14,16H,15H2;1H/q+1;/p-1
InChIKeyZFOOUEBYPDTONI-UHFFFAOYSA-M
MW365.27 g/mol
LogP0.97
Rot. Bonds3

About 1-benzyl-3-phenylbenzimidazol-1-ium bromide

1-benzyl-3-phenylbenzimidazol-1-ium bromide (PubChem CID 118323118) has the molecular formula C20H17BrN2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-benzyl-3-phenylbenzimidazol-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-3-phenylbenzimidazol-1-ium bromide
PubChem CID118323118
Molecular FormulaC20H17BrN2
Molecular Weight365.27 g/mol
Exact Mass364.06
IUPAC Name1-benzyl-3-phenylbenzimidazol-1-ium bromide
SMILES[Br-].c1ccc(C[n+]2cn(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C20H17N2.BrH/c1-3-9-17(10-4-1)15-21-16-22(18-11-5-2-6-12-18)20-14-8-7-13-19(20)21;/h1-14,16H,15H2;1H/q+1;/p-1
InChIKeyZFOOUEBYPDTONI-UHFFFAOYSA-M
XLogP0.97
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 50.97
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-benzyl-3-phenylbenzimidazol-1-ium bromide?
The IUPAC name of 1-benzyl-3-phenylbenzimidazol-1-ium bromide (CID 118323118) is 1-benzyl-3-phenylbenzimidazol-1-ium bromide.
What is the SMILES notation for 1-benzyl-3-phenylbenzimidazol-1-ium bromide?
The canonical SMILES for 1-benzyl-3-phenylbenzimidazol-1-ium bromide is [Br-].c1ccc(C[n+]2cn(-c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-benzyl-3-phenylbenzimidazol-1-ium bromide?
The InChIKey is ZFOOUEBYPDTONI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N2.BrH/c1-3-9-17(10-4-1)15-21-16-22(18-11-5-2-6-12-18)20-14-8-7-13-19(20)21;/h1-14,16H,15H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-phenylbenzimidazol-1-ium bromide?
1-benzyl-3-phenylbenzimidazol-1-ium bromide has a molecular weight of 365.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenylbenzimidazol-1-ium bromide is sourced from PubChem (CID 118323118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).