4-[4-[(3-ethoxy-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]-2-[(1R)-1-thiophen-2-ylethyl]isoindole-1,3-dione

Systemtic Name: 4-[4-[(3-ethoxy-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]-2-[(1R)-1-thiophen-2-ylethyl]isoindole-1,3-dione Openeye Name: 4-[4-[(3-ethoxy-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]-2-[(1R)-1-(2-thienyl)ethyl]isoindoline-1,3-dione CAS Name: 4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-2-[(1R)-1-thiophen-2-ylethyl]isoindole-1,3-dione IUPAC Name: 4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-[(1R)-1-thiophen-2-ylethyl]isoindole-1,3-dione Traditional Name: 4-[4-(3-ethoxy-4-methoxy-benzyl)piperazin-4-ium-1-yl]-2-[(1R)-1-(2-thienyl)ethyl]isoindoline-1,3-quinone Formula: C28H32N3O4S+ MolecularWeight: 506.63638

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)C(C)C5=CC=CS5)OC

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)[C@H](C)C5=CC=CS5)OC

InChI

InChI=1S/C28H31N3O4S/c1-4-35-24-17-20(10-11-23(24)34-3)18-29-12-14-30(15-13-29)22-8-5-7-21-26(22)28(33)31(27(21)32)19(2)25-9-6-16-36-25/h5-11,16-17,19H,4,12-15,18H2,1-3H3/p+1/t19-/m1/s1