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

Systemtic Name: 3-[4-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate Openeye Name: 3-[4-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate CAS Name: octanoic acid 3-[4-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinyl]propyl ester IUPAC Name: 3-[4-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate Traditional Name: caprylic acid 3-[4-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazino]propyl ester Formula: C33H48N2O2S MolecularWeight: 536.81142

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)CCCC

Isomeric SMILES

CCCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)CCCC

InChI

InChI=1S/C33H48N2O2S/c1-3-5-7-8-9-16-33(36)37-24-12-19-34-20-22-35(23-21-34)30-26-28-14-10-11-15-31(28)38-32-18-17-27(13-6-4-2)25-29(30)32/h10-11,14-15,17-18,25,30H,3-9,12-13,16,19-24,26H2,1-2H3