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

Systemtic Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(3-methylphenoxy)butan-1-one Openeye Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(3-methylphenoxy)butan-1-one CAS Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-4-(3-methylphenoxy)-1-butanone IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(3-methylphenoxy)butan-1-one Traditional Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(3-methylphenoxy)butan-1-one Formula: C23H28N3O2S+ MolecularWeight: 410.55232

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27N3O2S/c1-18-6-4-7-19(16-18)28-15-5-10-23(27)26-13-11-25(12-14-26)17-22-24-20-8-2-3-9-21(20)29-22/h2-4,6-9,16H,5,10-15,17H2,1H3/p+1