2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide

C22H18Br2N3O- — CID 53313093

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide
SMILES[Br-].[H]/N=c1\n(CC(=O)c2ccc(Br)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H18BrN3O.BrH/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16;/h1-13,24H,14-15H2;1H/p-1/b24-22-;
InChIKeyNUUCTKYZEGKTHS-WKKHQKTCSA-M
MW500.21 g/mol
LogP1.62
Rot. Bonds5

About 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide (PubChem CID 53313093) has the molecular formula C22H18Br2N3O- and a molecular weight of 500.21 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide
PubChem CID53313093
Molecular FormulaC22H18Br2N3O-
Molecular Weight500.21 g/mol
Exact Mass497.98
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide
SMILES[Br-].[H]/N=c1\n(CC(=O)c2ccc(Br)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H18BrN3O.BrH/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16;/h1-13,24H,14-15H2;1H/p-1/b24-22-;
InChIKeyNUUCTKYZEGKTHS-WKKHQKTCSA-M
XLogP1.62
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 24761194
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CID 2852336
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CID 594995
CID 594995
CID 2859255
CID 2859255
CID 2853753
CID 2853753
CID 17754836
CID 17754836
CID 2849640
CID 2849640
CID 2849764
CID 2849764
CID 2881687
CID 2881687
CID 6603329
CID 6603329
CID 12256729
CID 12256729
CID 44522018
CID 44522018

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide (CID 53313093) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide is [Br-].[H]/N=c1\n(CC(=O)c2ccc(Br)cc2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide?
The InChIKey is NUUCTKYZEGKTHS-WKKHQKTCSA-M. The full InChI is InChI=1S/C22H18BrN3O.BrH/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16;/h1-13,24H,14-15H2;1H/p-1/b24-22-;.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide has a molecular weight of 500.21 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide is sourced from PubChem (CID 53313093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).