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

Systemtic Name: 1-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethyl-piperazine-1,4-diium Openeye Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethyl-piperazine-1,4-diium CAS Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine-1,4-diium IUPAC Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine-1,4-diium Traditional Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethyl-piperazine-1,4-diium Formula: C20H25ClN2S+2 MolecularWeight: 360.9439

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3/p+2