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

Systemtic Name: 1-[(5S)-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-yl-piperazin-4-ium Openeye Name: 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-isopropyl-piperazin-4-ium CAS Name: 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-ylpiperazin-4-ium IUPAC Name: 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-ylpiperazin-4-ium Traditional Name: 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-isopropyl-piperazin-4-ium Formula: C21H26ClN2S+ MolecularWeight: 373.96254

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+]1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

Isomeric SMILES

CC(C)[NH+]1CCN(CC1)[C@H]2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C21H25ClN2S/c1-15(2)23-9-11-24(12-10-23)19-13-16-5-3-4-6-20(16)25-21-8-7-17(22)14-18(19)21/h3-8,14-15,19H,9-13H2,1-2H3/p+1/t19-/m0/s1