1-(1-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; methanesulfonic acid

Systemtic Name: 1-(1-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; methanesulfonic acid Openeye Name: 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; methanesulfonic acid CAS Name: 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; methanesulfonic acid IUPAC Name: 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; methanesulfonic acid Traditional Name: 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; mesylic acid Formula: C20H27ClN2O6S3 MolecularWeight: 523.08618

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1)C2CC3=CC=CC=C3SC4=C2C=CC=C4Cl

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1)C2CC3=CC=CC=C3SC4=C2C=CC=C4Cl

InChI

InChI=1S/C18H19ClN2S.2CH4O3S/c19-15-6-3-5-14-16(21-10-8-20-9-11-21)12-13-4-1-2-7-17(13)22-18(14)15;2*1-5(2,3)4/h1-7,16,20H,8-12H2;2*1H3,(H,2,3,4)