2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethyl-ethanamine; ethanedioic acid

Systemtic Name: 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethyl-ethanamine; ethanedioic acid Openeye Name: 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethyl-ethanamine; oxalic acid CAS Name: 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylthio)-N,N-diethylethanamine; oxalic acid IUPAC Name: 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine; oxalic acid Traditional Name: 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylthio)ethyl-diethyl-amine; oxalic acid Formula: C22H27NO5S MolecularWeight: 417.51848

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCSC1CC2=CC=CC=C2OC3=CC=CC=C13.C(=O)(C(=O)O)O

Isomeric SMILES

CCN(CC)CCSC1CC2=CC=CC=C2OC3=CC=CC=C13.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H25NOS.C2H2O4/c1-3-21(4-2)13-14-23-20-15-16-9-5-7-11-18(16)22-19-12-8-6-10-17(19)20;3-1(4)2(5)6/h5-12,20H,3-4,13-15H2,1-2H3;(H,3,4)(H,5,6)