1-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-yl-piperazine; methanesulfonic acid

Systemtic Name: 1-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-yl-piperazine; methanesulfonic acid Openeye Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-pyridyl)piperazine; methanesulfonic acid CAS Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-pyridinyl)piperazine; methanesulfonic acid IUPAC Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine; methanesulfonic acid Traditional Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-pyridyl)piperazine; mesylic acid Formula: C25H30ClN3O6S3 MolecularWeight: 600.1702

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C5=CC=CC=N5

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C5=CC=CC=N5

InChI

InChI=1S/C23H22ClN3S.2CH4O3S/c24-18-8-9-22-19(16-18)20(15-17-5-1-2-6-21(17)28-22)26-11-13-27(14-12-26)23-7-3-4-10-25-23;2*1-5(2,3)4/h1-10,16,20H,11-15H2;2*1H3,(H,2,3,4)