[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone

Systemtic Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone Openeye Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(m-tolyl)methanone CAS Name: [4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-(3-methylphenyl)methanone IUPAC Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone Traditional Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(m-tolyl)methanone Formula: C20H22N3OS+ MolecularWeight: 352.47318

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3OS/c1-15-5-4-6-16(13-15)20(24)23-11-9-22(10-12-23)14-19-21-17-7-2-3-8-18(17)25-19/h2-8,13H,9-12,14H2,1H3/p+1