4-methylbenzenesulfonic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

Systemtic Name: 4-methylbenzenesulfonic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Openeye Name: 4-methylbenzenesulfonic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine CAS Name: 4-methylbenzenesulfonic acid; 6-(1-piperazinyl)benzo[b][1,4]benzothiazepine IUPAC Name: 4-methylbenzenesulfonic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Traditional Name: 6-piperazinobenzo[b][1,4]benzothiazepine; tosylic acid Formula: C24H25N3O3S2 MolecularWeight: 467.6036

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C17H17N3S.C7H8O3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,18H,9-12H2;2-5H,1H3,(H,8,9,10)