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

Systemtic Name: 4-[4-[(3-ethoxy-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Openeye Name: 4-[4-[(3-ethoxy-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]-2-(3-thienylmethyl)isoindoline-1,3-dione CAS Name: 4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-2-(3-thiophenylmethyl)isoindole-1,3-dione IUPAC Name: 4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Traditional Name: 4-[4-(3-ethoxy-4-methoxy-benzyl)piperazin-4-ium-1-yl]-2-(3-thenyl)isoindoline-1,3-quinone Formula: C27H30N3O4S+ MolecularWeight: 492.6098

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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)CC5=CSC=C5)OC

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=CSC=C5)OC

InChI

InChI=1S/C27H29N3O4S/c1-3-34-24-15-19(7-8-23(24)33-2)16-28-10-12-29(13-11-28)22-6-4-5-21-25(22)27(32)30(26(21)31)17-20-9-14-35-18-20/h4-9,14-15,18H,3,10-13,16-17H2,1-2H3/p+1