1-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4-methoxy-phenyl]ethanone

Systemtic Name: 1-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4-methoxy-phenyl]ethanone Openeye Name: 1-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4-methoxy-phenyl]ethanone CAS Name: 1-[3-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-4-methoxyphenyl]ethanone IUPAC Name: 1-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenyl]ethanone Traditional Name: 1-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4-methoxy-phenyl]ethanone Formula: C22H27N3O2S+2 MolecularWeight: 397.53368

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=C(C=C1)OC)C[NH+]2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC(=O)C1=CC(=C(C=C1)OC)C[NH+]2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H25N3O2S/c1-16(26)17-7-8-20(27-2)18(13-17)14-24-9-11-25(12-10-24)15-22-23-19-5-3-4-6-21(19)28-22/h3-8,13H,9-12,14-15H2,1-2H3/p+2