1-[(5S)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium

Systemtic Name: 1-[(5S)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Openeye Name: 1-[(5S)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium CAS Name: 1-[(5S)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium IUPAC Name: 1-[(5S)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium Traditional Name: 1-[(5S)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Formula: C21H27N2O2S+ MolecularWeight: 371.51628

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2CC3=C(C=C(C=C3)OC)SC4=C2C=C(C=C4)OC

Isomeric SMILES

C[NH+]1CCN(CC1)[C@H]2CC3=C(C=C(C=C3)OC)SC4=C2C=C(C=C4)OC

InChI

InChI=1S/C21H26N2O2S/c1-22-8-10-23(11-9-22)19-12-15-4-5-17(25-3)14-21(15)26-20-7-6-16(24-2)13-18(19)20/h4-7,13-14,19H,8-12H2,1-3H3/p+1/t19-/m0/s1