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

Systemtic Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl hexadecanoate Openeye Name: 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl hexadecanoate CAS Name: hexadecanoic 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 hexadecanoate Traditional Name: palmitic acid 3-[4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazino]propyl ester Formula: C38H58N2O2S2 MolecularWeight: 639.00932

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C38H58N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-38(41)42-29-18-24-39-25-27-40(28-26-39)35-30-32-19-16-17-20-36(32)44-37-23-22-33(43-2)31-34(35)37/h16-17,19-20,22-23,31,35H,3-15,18,21,24-30H2,1-2H3