1-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid

Systemtic Name: 1-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid Openeye Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid CAS Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid IUPAC Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid Traditional Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-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=C(C=CC(=C3)Cl)SC4=CC=CC=C24

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1)C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24

InChI

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