2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide

C20H17BrClN3O2 — CID 44654834

IUPAC2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide
SMILESNc1n(CC(=O)c2ccco2)c2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H16ClN3O2.BrH/c21-15-9-7-14(8-10-15)12-23-16-4-1-2-5-17(16)24(20(23)22)13-18(25)19-6-3-11-26-19;/h1-11,22H,12-13H2;1H
InChIKeyIIIUAHHYAQGWOR-UHFFFAOYSA-N
MW446.73 g/mol
LogP0.69
Rot. Bonds5

About 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide

2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide (PubChem CID 44654834) has the molecular formula C20H17BrClN3O2 and a molecular weight of 446.73 g/mol. Its IUPAC name is 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide.

Molecular Properties

Compound Name2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide
PubChem CID44654834
Molecular FormulaC20H17BrClN3O2
Molecular Weight446.73 g/mol
Exact Mass445.02
IUPAC Name2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide
SMILESNc1n(CC(=O)c2ccco2)c2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H16ClN3O2.BrH/c21-15-9-7-14(8-10-15)12-23-16-4-1-2-5-17(16)24(20(23)22)13-18(25)19-6-3-11-26-19;/h1-11,22H,12-13H2;1H
InChIKeyIIIUAHHYAQGWOR-UHFFFAOYSA-N
XLogP0.69
TPSA65.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
CID 44657775
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol
CID 5038749
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
2-(4-chlorophenyl)-1-(furan-2-yl)ethanone
CID 11096153
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride
CID 44658605
1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate
CID 118753780
3-(4-chlorophenyl)-1-(furan-2-yl)propan-1-one
CID 175418899
2-(5-chloroindol-1-yl)-1-(furan-2-yl)ethanone
CID 63877831
1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide
CID 45047139

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide?
The IUPAC name of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide (CID 44654834) is 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide.
What is the SMILES notation for 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide?
The canonical SMILES for 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide is Nc1n(CC(=O)c2ccco2)c2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-].
What is the InChIKey of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide?
The InChIKey is IIIUAHHYAQGWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2.BrH/c21-15-9-7-14(8-10-15)12-23-16-4-1-2-5-17(16)24(20(23)22)13-18(25)19-6-3-11-26-19;/h1-11,22H,12-13H2;1H.
What are the key properties of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide?
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide has a molecular weight of 446.73 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide is sourced from PubChem (CID 44654834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).