1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(3,5-dimethylphenoxy)ethanone

Systemtic Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(3,5-dimethylphenoxy)ethanone Openeye Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(3,5-dimethylphenoxy)ethanone CAS Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-2-(3,5-dimethylphenoxy)ethanone IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(3,5-dimethylphenoxy)ethanone Traditional Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(3,5-dimethylphenoxy)ethanone Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3)C

Isomeric SMILES

CC1=CC(=CC(=C1)OCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3)C

InChI

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