4-(3-bromanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1,1-dimethyl-piperazin-1-ium iodide

Systemtic Name: 4-(3-bromanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1,1-dimethyl-piperazin-1-ium iodide Openeye Name: 4-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1,1-dimethyl-piperazin-1-ium iodide CAS Name: 4-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1,1-dimethylpiperazin-1-ium iodide IUPAC Name: 4-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1,1-dimethylpiperazin-1-ium iodide Traditional Name: 4-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1,1-dimethyl-piperazin-1-ium iodide Formula: C20H24BrIN2S MolecularWeight: 531.29143

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Br)C.[I-]

Isomeric SMILES

C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Br)C.[I-]

InChI

InChI=1S/C20H24BrN2S.HI/c1-23(2)11-9-22(10-12-23)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20;/h3-8,14,18H,9-13H2,1-2H3;1H/q+1;/p-1