1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride

C17H17BrClN3O — CID 44657017

IUPAC1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride
SMILESOC(Cn1c2[n+](c3ccccc31)CCN2)c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C17H16BrN3O.ClH/c18-13-7-5-12(6-8-13)16(22)11-21-15-4-2-1-3-14(15)20-10-9-19-17(20)21;/h1-8,16,22H,9-11H2;1H
InChIKeyMYXYQILYYNUJEM-UHFFFAOYSA-N
MW394.70 g/mol
LogP-0.15
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride

1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride (PubChem CID 44657017) has the molecular formula C17H17BrClN3O and a molecular weight of 394.70 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride
PubChem CID44657017
Molecular FormulaC17H17BrClN3O
Molecular Weight394.70 g/mol
Exact Mass393.02
IUPAC Name1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride
SMILESOC(Cn1c2[n+](c3ccccc31)CCN2)c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C17H16BrN3O.ClH/c18-13-7-5-12(6-8-13)16(22)11-21-15-4-2-1-3-14(15)20-10-9-19-17(20)21;/h1-8,16,22H,9-11H2;1H
InChIKeyMYXYQILYYNUJEM-UHFFFAOYSA-N
XLogP-0.15
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol
CID 6943756
1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride
CID 44655688
1-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-3,3-dimethylbutan-2-ol
CID 3534566
(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol
CID 7361872
10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44657208
4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
CID 44656530
1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656789
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869
1,3-bis(2-hydroxy-2-phenylethyl)benzimidazol-2-one
CID 21492519
1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 5038588
(1R)-1-(4-bromophenyl)-2-(4-phenylpiperidin-1-yl)ethanol
CID 15048614
10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44655384

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride?
The IUPAC name of 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride (CID 44657017) is 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride?
The canonical SMILES for 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride is OC(Cn1c2[n+](c3ccccc31)CCN2)c1ccc(Br)cc1.[Cl-].
What is the InChIKey of 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride?
The InChIKey is MYXYQILYYNUJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O.ClH/c18-13-7-5-12(6-8-13)16(22)11-21-15-4-2-1-3-14(15)20-10-9-19-17(20)21;/h1-8,16,22H,9-11H2;1H.
What are the key properties of 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride?
1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride has a molecular weight of 394.70 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride is sourced from PubChem (CID 44657017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).