1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide

C18H19BrN2O — CID 45053812

IUPAC1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide
SMILESCCCn1c[n+](CC(=O)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C18H19N2O.BrH/c1-2-12-19-14-20(17-11-7-6-10-16(17)19)13-18(21)15-8-4-3-5-9-15;/h3-11,14H,2,12-13H2,1H3;1H/q+1;/p-1
InChIKeyZYAQASNAACREJL-UHFFFAOYSA-M
MW359.27 g/mol
LogP0.23
Rot. Bonds5

About 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide

1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide (PubChem CID 45053812) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide
PubChem CID45053812
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide
SMILESCCCn1c[n+](CC(=O)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C18H19N2O.BrH/c1-2-12-19-14-20(17-11-7-6-10-16(17)19)13-18(21)15-8-4-3-5-9-15;/h3-11,14H,2,12-13H2,1H3;1H/q+1;/p-1
InChIKeyZYAQASNAACREJL-UHFFFAOYSA-M
XLogP0.23
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 50.23
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-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3380899
ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
CID 14067546
2-[3-(1-benzofuran-2-ylmethyl)benzimidazol-1-ium-1-yl]-1-phenylethanone
CID 73352346
2-(3-ethylbenzimidazol-1-ium-1-yl)acetamide
CID 102113083
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone
CID 8854860
3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide
CID 11109157
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 51056529
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide (CID 45053812) is 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide is CCCn1c[n+](CC(=O)c2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide?
The InChIKey is ZYAQASNAACREJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2O.BrH/c1-2-12-19-14-20(17-11-7-6-10-16(17)19)13-18(21)15-8-4-3-5-9-15;/h3-11,14H,2,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide?
1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide has a molecular weight of 359.27 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 45053812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).