1-[(6S)-3-bromanyl-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methyl-piperazine-1,4-diium

Systemtic Name: 1-[(6S)-3-bromanyl-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methyl-piperazine-1,4-diium Openeye Name: 1-[(6S)-3-bromo-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methyl-piperazine-1,4-diium CAS Name: 1-[(6S)-3-bromo-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium IUPAC Name: 1-[(6S)-3-bromo-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium Traditional Name: 1-[(6S)-3-bromo-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methyl-piperazine-1,4-diium Formula: C22H29BrN2S+2 MolecularWeight: 433.44806

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)SC3=C(CC2[NH+]4CC[NH+](CC4)C)C=C(C=C3)Br

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=C(C[C@@H]2[NH+]4CC[NH+](CC4)C)C=C(C=C3)Br

InChI

InChI=1S/C22H27BrN2S/c1-15(2)16-4-6-22-19(13-16)20(25-10-8-24(3)9-11-25)14-17-12-18(23)5-7-21(17)26-22/h4-7,12-13,15,20H,8-11,14H2,1-3H3/p+2/t20-/m0/s1