1-[(5R)-2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium

Systemtic Name: 1-[(5R)-2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium Openeye Name: 1-[(5R)-2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium CAS Name: 1-[(5R)-2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium IUPAC Name: 1-[(5R)-2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium Traditional Name: 1-[(5R)-2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium Formula: C21H28N2S+2 MolecularWeight: 340.52542

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)C(CC3=CC=CC=C3S2)[NH+]4CC[NH+](CC4)C

Isomeric SMILES

CCC1=CC2=C(C=C1)[C@@H](CC3=CC=CC=C3S2)[NH+]4CC[NH+](CC4)C

InChI

InChI=1S/C21H26N2S/c1-3-16-8-9-18-19(23-12-10-22(2)11-13-23)15-17-6-4-5-7-20(17)24-21(18)14-16/h4-9,14,19H,3,10-13,15H2,1-2H3/p+2/t19-/m1/s1