2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone

C19H19N2O+ — CID 8854860

IUPAC2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone
SMILESC=Cn1c[n+](CC(=O)c2ccc(CC)cc2)c2ccccc21
InChIInChI=1S/C19H19N2O/c1-3-15-9-11-16(12-10-15)19(22)13-21-14-20(4-2)17-7-5-6-8-18(17)21/h4-12,14H,2-3,13H2,1H3/q+1
InChIKeyAMXHLBNGZUFVIU-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.47
Rot. Bonds5

About 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone

2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone (PubChem CID 8854860) has the molecular formula C19H19N2O+ and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone
PubChem CID8854860
Molecular FormulaC19H19N2O+
Molecular Weight291.37 g/mol
Exact Mass291.15
IUPAC Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone
SMILESC=Cn1c[n+](CC(=O)c2ccc(CC)cc2)c2ccccc21
InChIInChI=1S/C19H19N2O/c1-3-15-9-11-16(12-10-15)19(22)13-21-14-20(4-2)17-7-5-6-8-18(17)21/h4-12,14H,2-3,13H2,1H3/q+1
InChIKeyAMXHLBNGZUFVIU-UHFFFAOYSA-N
XLogP3.47
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(1-ethyl-2-phenylindol-3-yl)ethanone
CID 8855216
1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide
CID 45053812
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8856281
2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3380899
N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
CID 8856319
N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
CID 8854765
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
ethylbenzene;1-phenylprop-2-en-1-one
CID 174476898
1-(4-ethylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
CID 86579058
2-[3-(1-benzofuran-2-ylmethyl)benzimidazol-1-ium-1-yl]-1-phenylethanone
CID 73352346
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 5172498

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone?
The IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone (CID 8854860) is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone.
What is the SMILES notation for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone?
The canonical SMILES for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone is C=Cn1c[n+](CC(=O)c2ccc(CC)cc2)c2ccccc21.
What is the InChIKey of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone?
The InChIKey is AMXHLBNGZUFVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O/c1-3-15-9-11-16(12-10-15)19(22)13-21-14-20(4-2)17-7-5-6-8-18(17)21/h4-12,14H,2-3,13H2,1H3/q+1.
What are the key properties of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone?
2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone has a molecular weight of 291.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone is sourced from PubChem (CID 8854860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).