1-[(5R)-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-yl-piperazine-1,4-diium

Systemtic Name: 1-[(5R)-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-yl-piperazine-1,4-diium Openeye Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-isopropyl-piperazine-1,4-diium CAS Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-ylpiperazine-1,4-diium IUPAC Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-ylpiperazine-1,4-diium Traditional Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-isopropyl-piperazine-1,4-diium Formula: C21H27ClN2S+2 MolecularWeight: 374.97048

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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