methyl 3-[2-(4-bromanylphenoxy)ethanoylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-[2-(4-bromanylphenoxy)ethanoylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[[2-(4-bromophenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[2-(4-bromophenoxy)-1-oxoethyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(4-bromophenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[[2-(4-bromophenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C21H25BrN3O4+ MolecularWeight: 463.3449

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)COC3=CC=C(C=C3)Br

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)COC3=CC=C(C=C3)Br

InChI

InChI=1S/C21H24BrN3O4/c1-24-9-11-25(12-10-24)19-8-3-15(21(27)28-2)13-18(19)23-20(26)14-29-17-6-4-16(22)5-7-17/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)/p+1