ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide

C20H21BrN2O3 — CID 16682441

IUPACethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide
SMILESCCOC(=O)Cn1c(C)[n+](CC(=O)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C20H21N2O3.BrH/c1-3-25-20(24)14-22-15(2)21(17-11-7-8-12-18(17)22)13-19(23)16-9-5-4-6-10-16;/h4-12H,3,13-14H2,1-2H3;1H/q+1;/p-1
InChIKeyJOZOJKNVZBTNNI-UHFFFAOYSA-M
MW417.30 g/mol
LogP-0.31
Rot. Bonds6

About ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide

ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide (PubChem CID 16682441) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide
PubChem CID16682441
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Nameethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide
SMILESCCOC(=O)Cn1c(C)[n+](CC(=O)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C20H21N2O3.BrH/c1-3-25-20(24)14-22-15(2)21(17-11-7-8-12-18(17)22)13-19(23)16-9-5-4-6-10-16;/h4-12H,3,13-14H2,1-2H3;1H/q+1;/p-1
InChIKeyJOZOJKNVZBTNNI-UHFFFAOYSA-M
XLogP-0.31
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide?
The IUPAC name of ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide (CID 16682441) is ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide?
The canonical SMILES for ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide is CCOC(=O)Cn1c(C)[n+](CC(=O)c2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide?
The InChIKey is JOZOJKNVZBTNNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2O3.BrH/c1-3-25-20(24)14-22-15(2)21(17-11-7-8-12-18(17)22)13-19(23)16-9-5-4-6-10-16;/h4-12H,3,13-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide?
ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide has a molecular weight of 417.30 g/mol, XLogP of -0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate bromide is sourced from PubChem (CID 16682441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).