ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-phenylsulfanyl-isoquinoline

Systemtic Name: ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-phenylsulfanyl-isoquinoline Openeye Name: 1-(4-ethylpiperazin-1-yl)-3-phenylsulfanyl-isoquinoline; oxalic acid CAS Name: 1-(4-ethyl-1-piperazinyl)-3-(phenylthio)isoquinoline; oxalic acid IUPAC Name: 1-(4-ethylpiperazin-1-yl)-3-phenylsulfanylisoquinoline; oxalic acid Traditional Name: 1-(4-ethylpiperazino)-3-(phenylthio)isoquinoline; oxalic acid Formula: C23H25N3O4S MolecularWeight: 439.5273

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)SC4=CC=CC=C4.C(=O)(C(=O)O)O

Isomeric SMILES

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)SC4=CC=CC=C4.C(=O)(C(=O)O)O

InChI

InChI=1S/C21H23N3S.C2H2O4/c1-2-23-12-14-24(15-13-23)21-19-11-7-6-8-17(19)16-20(22-21)25-18-9-4-3-5-10-18;3-1(4)2(5)6/h3-11,16H,2,12-15H2,1H3;(H,3,4)(H,5,6)