3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl dodecanoate

Systemtic Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl dodecanoate Openeye Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl dodecanoate CAS Name: dodecanoic acid 3-[4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-1-piperazinyl]propyl ester IUPAC Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl dodecanoate Traditional Name: lauric acid 3-[4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazino]propyl ester Formula: C34H50N2O2S2 MolecularWeight: 582.903

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

Isomeric SMILES

CCCCCCCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

InChI

InChI=1S/C34H50N2O2S2/c1-3-4-5-6-7-8-9-10-11-17-34(37)38-25-14-20-35-21-23-36(24-22-35)31-26-28-15-12-13-16-32(28)40-33-19-18-29(39-2)27-30(31)33/h12-13,15-16,18-19,27,31H,3-11,14,17,20-26H2,1-2H3