3-chloranyl-6-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide; methanesulfonic acid; hydrate

Systemtic Name: 3-chloranyl-6-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide; methanesulfonic acid; hydrate Openeye Name: 3-chloro-6-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide; methanesulfonic acid; hydrate CAS Name: 3-chloro-6-(1-piperazinyl)-5,6-dihydrobenzo[b][1]benzothiepin 11-oxide; methanesulfonic acid; hydrate IUPAC Name: 3-chloro-6-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide; methanesulfonic acid; hydrate Traditional Name: 3-chloro-6-piperazino-5,6-dihydrobenzo[b][1]benzothiepin 11-oxide; mesylic acid; hydrate Formula: C40H56Cl2N4O15S6 MolecularWeight: 1096.18644

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1)C2CC3=C(C=CC(=C3)Cl)S(=O)C4=CC=CC=C24.C1CN(CCN1)C2CC3=C(C=CC(=C3)Cl)S(=O)C4=CC=CC=C24.O

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1)C2CC3=C(C=CC(=C3)Cl)S(=O)C4=CC=CC=C24.C1CN(CCN1)C2CC3=C(C=CC(=C3)Cl)S(=O)C4=CC=CC=C24.O

InChI

InChI=1S/2C18H19ClN2OS.4CH4O3S.H2O/c2*19-14-5-6-17-13(11-14)12-16(21-9-7-20-8-10-21)15-3-1-2-4-18(15)23(17)22;4*1-5(2,3)4;/h2*1-6,11,16,20H,7-10,12H2;4*1H3,(H,2,3,4);1H2