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

Systemtic Name: 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate Openeye Name: 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate CAS Name: octanoic acid 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinyl]propyl ester IUPAC Name: 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate Traditional Name: caprylic acid 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazino]propyl ester Formula: C31H44N2O2S MolecularWeight: 508.75826

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H44N2O2S/c1-3-5-6-7-8-14-31(34)35-22-11-17-32-18-20-33(21-19-32)28-24-26-12-9-10-13-29(26)36-30-16-15-25(4-2)23-27(28)30/h9-10,12-13,15-16,23,28H,3-8,11,14,17-22,24H2,1-2H3