ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]isoquinoline

Systemtic Name: ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]isoquinoline Openeye Name: 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methylsulfonylphenyl)vinyl]isoquinoline; oxalic acid CAS Name: 1-(4-ethyl-1-piperazinyl)-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]isoquinoline; oxalic acid IUPAC Name: 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]isoquinoline; oxalic acid Traditional Name: 1-(4-ethylpiperazino)-3-[(E)-2-(4-mesylphenyl)vinyl]isoquinoline; oxalic acid Formula: C26H29N3O6S MolecularWeight: 511.58996

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC(=CC3=CC=CC=C32)C=CC4=CC=C(C=C4)S(=O)(=O)C.C(=O)(C(=O)O)O

Isomeric SMILES

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

InChI

InChI=1S/C24H27N3O2S.C2H2O4/c1-3-26-14-16-27(17-15-26)24-23-7-5-4-6-20(23)18-21(25-24)11-8-19-9-12-22(13-10-19)30(2,28)29;3-1(4)2(5)6/h4-13,18H,3,14-17H2,1-2H3;(H,3,4)(H,5,6)/b11-8+;