1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]butane-1-sulfonic acid

Systemtic Name: 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]butane-1-sulfonic acid Openeye Name: 1-[4-[1-(4-ethylpiperazin-1-yl)-3-isoquinolyl]phenoxy]butane-1-sulfonic acid CAS Name: 1-[4-[1-(4-ethyl-1-piperazinyl)-3-isoquinolinyl]phenoxy]-1-butanesulfonic acid IUPAC Name: 1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]butane-1-sulfonic acid Traditional Name: 1-[4-[1-(4-ethylpiperazino)-3-isoquinolyl]phenoxy]butane-1-sulfonic acid Formula: C25H31N3O4S MolecularWeight: 469.59634

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(OC1=CC=C(C=C1)C2=CC3=CC=CC=C3C(=N2)N4CCN(CC4)CC)S(=O)(=O)O

Isomeric SMILES

CCCC(OC1=CC=C(C=C1)C2=CC3=CC=CC=C3C(=N2)N4CCN(CC4)CC)S(=O)(=O)O

InChI

InChI=1S/C25H31N3O4S/c1-3-7-24(33(29,30)31)32-21-12-10-19(11-13-21)23-18-20-8-5-6-9-22(20)25(26-23)28-16-14-27(4-2)15-17-28/h5-6,8-13,18,24H,3-4,7,14-17H2,1-2H3,(H,29,30,31)