1-[(6S)-3-chloranyl-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methyl-piperazin-4-ium

Systemtic Name: 1-[(6S)-3-chloranyl-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methyl-piperazin-4-ium Openeye Name: 1-[(6S)-3-chloro-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methyl-piperazin-4-ium CAS Name: 1-[(6S)-3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazin-4-ium IUPAC Name: 1-[(6S)-3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazin-4-ium Traditional Name: 1-[(6S)-3-chloro-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methyl-piperazin-4-ium Formula: C22H28ClN2S+ MolecularWeight: 387.98912

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CC[NH+](CC4)C)C=C(C=C3)Cl

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=C(C[C@@H]2N4CC[NH+](CC4)C)C=C(C=C3)Cl

InChI

InChI=1S/C22H27ClN2S/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+1/t20-/m0/s1