1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(2-methylphenoxy)propan-1-one

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=CC=CC=C1OCCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H25N3O2S/c1-17-6-2-4-8-19(17)27-15-10-22(26)25-13-11-24(12-14-25)16-21-23-18-7-3-5-9-20(18)28-21/h2-9H,10-16H2,1H3/p+1