methyl 3-[[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]carbonylamino]thiophene-2-carboxylate

Systemtic Name: methyl 3-[[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]carbonylamino]thiophene-2-carboxylate Openeye Name: methyl 3-[[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylate CAS Name: 3-[[[4-[(3-bromophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylate Traditional Name: 3-[[4-(3-bromobenzyl)piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylic acid methyl ester Formula: C18H21BrN3O3S+ MolecularWeight: 439.34664

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CS1)NC(=O)N2CC[NH+](CC2)CC3=CC(=CC=C3)Br

Isomeric SMILES

COC(=O)C1=C(C=CS1)NC(=O)N2CC[NH+](CC2)CC3=CC(=CC=C3)Br

InChI

InChI=1S/C18H20BrN3O3S/c1-25-17(23)16-15(5-10-26-16)20-18(24)22-8-6-21(7-9-22)12-13-3-2-4-14(19)11-13/h2-5,10-11H,6-9,12H2,1H3,(H,20,24)/p+1