1-[(5R)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium

Systemtic Name: 1-[(5R)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium Openeye Name: 1-[(5R)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium CAS Name: 1-[(5R)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium IUPAC Name: 1-[(5R)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium Traditional Name: 1-[(5R)-3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium Formula: C21H28N2O2S+2 MolecularWeight: 372.52422

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[NH+]1CC[NH+](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+2/t19-/m1/s1