methanesulfonic acid; 1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine; hydrate

Systemtic Name: methanesulfonic acid; 1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Openeye Name: 1-(3-isopropylbenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate CAS Name: methanesulfonic acid; 1-methyl-4-(3-propan-2-yl-5-benzo[b][1]benzothiepinyl)piperazine; hydrate IUPAC Name: methanesulfonic acid; 1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Traditional Name: 1-(3-isopropylbenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid; hydrate Formula: C23H32N2O4S2 MolecularWeight: 464.64118

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)C.CS(=O)(=O)O.O

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)C.CS(=O)(=O)O.O

InChI

InChI=1S/C22H26N2S.CH4O3S.H2O/c1-16(2)17-8-9-22-19(14-17)20(24-12-10-23(3)11-13-24)15-18-6-4-5-7-21(18)25-22;1-5(2,3)4;/h4-9,14-16H,10-13H2,1-3H3;1H3,(H,2,3,4);1H2