1-(3-iodanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate

Systemtic Name: 1-(3-iodanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate Openeye Name: 1-(3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid; hydrate CAS Name: 1-(3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid; hydrate IUPAC Name: 1-(3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid; hydrate Traditional Name: 1-(3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid; hydrate Formula: C20H27IN2O4S2 MolecularWeight: 550.47385

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)I.CS(=O)(=O)O.O

Isomeric SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)I.CS(=O)(=O)O.O

InChI

InChI=1S/C19H21IN2S.CH4O3S.H2O/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;1-5(2,3)4;/h2-7,13,17H,8-12H2,1H3;1H3,(H,2,3,4);1H2