2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide

Systemtic Name: 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide Openeye Name: 2-methyl-11-(1-methyltetrahydrothiopyran-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide CAS Name: 2-methyl-11-(1-methyl-4-thian-1-iumylidene)-6H-benzo[c][1]benzothiepin iodide IUPAC Name: 2-methyl-11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide Traditional Name: 2-methyl-11-(1-methyltetrahydrothiopyran-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepin iodide Formula: C21H23IS2 MolecularWeight: 466.44179

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2=C4CC[S+](CC4)C.[I-]

Isomeric SMILES

CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2=C4CC[S+](CC4)C.[I-]

InChI

InChI=1S/C21H23S2.HI/c1-15-7-8-20-19(13-15)21(16-9-11-23(2)12-10-16)18-6-4-3-5-17(18)14-22-20;/h3-8,13H,9-12,14H2,1-2H3;1H/q+1;/p-1