ethanedioic acid; 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butan-2-ol

Systemtic Name: ethanedioic acid; 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butan-2-ol Openeye Name: 4-[4-[1-(4-ethylpiperazin-1-yl)-3-isoquinolyl]phenyl]butan-2-ol; oxalic acid CAS Name: 4-[4-[1-(4-ethyl-1-piperazinyl)-3-isoquinolinyl]phenyl]-2-butanol; oxalic acid IUPAC Name: 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butan-2-ol; oxalic acid Traditional Name: 4-[4-[1-(4-ethylpiperazino)-3-isoquinolyl]phenyl]butan-2-ol; oxalic acid Formula: C27H33N3O5 MolecularWeight: 479.56802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H31N3O.C2H2O4/c1-3-27-14-16-28(17-15-27)25-23-7-5-4-6-22(23)18-24(26-25)21-12-10-20(11-13-21)9-8-19(2)29;3-1(4)2(5)6/h4-7,10-13,18-19,29H,3,8-9,14-17H2,1-2H3;(H,3,4)(H,5,6)