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

Systemtic Name: ethanedioic acid; 1-(4-ethylpiperazin-1-yl)-3-[(E)-1-phenylprop-1-en-2-yl]isoquinoline Openeye Name: 1-(4-ethylpiperazin-1-yl)-3-[(E)-1-methyl-2-phenyl-vinyl]isoquinoline; oxalic acid CAS Name: 1-(4-ethyl-1-piperazinyl)-3-[(E)-1-phenylprop-1-en-2-yl]isoquinoline; oxalic acid IUPAC Name: 1-(4-ethylpiperazin-1-yl)-3-[(E)-1-phenylprop-1-en-2-yl]isoquinoline; oxalic acid Traditional Name: 1-(4-ethylpiperazino)-3-[(E)-1-methyl-2-phenyl-vinyl]isoquinoline; oxalic acid Formula: C26H29N3O4 MolecularWeight: 447.52616

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H27N3.C2H2O4/c1-3-26-13-15-27(16-14-26)24-22-12-8-7-11-21(22)18-23(25-24)19(2)17-20-9-5-4-6-10-20;3-1(4)2(5)6/h4-12,17-18H,3,13-16H2,1-2H3;(H,3,4)(H,5,6)/b19-17+;