ethyl 4-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[2-(3-bromophenyl)thiazol-4-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[2-(3-bromophenyl)-4-thiazolyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[2-(3-bromophenyl)thiazol-4-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H21BrN3O2S+ MolecularWeight: 411.33654

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=CSC(=N2)C3=CC(=CC=C3)Br

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=CSC(=N2)C3=CC(=CC=C3)Br

InChI

InChI=1S/C17H20BrN3O2S/c1-2-23-17(22)21-8-6-20(7-9-21)11-15-12-24-16(19-15)13-4-3-5-14(18)10-13/h3-5,10,12H,2,6-9,11H2,1H3/p+1