4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione

Systemtic Name: 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione Openeye Name: 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(2-pyrazol-1-ylethyl)isoindoline-1,3-dione CAS Name: 4-[4-[(3,4-dimethoxyphenyl)methyl]-1-piperazin-4-iumyl]-2-[2-(1-pyrazolyl)ethyl]isoindole-1,3-dione IUPAC Name: 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione Traditional Name: 2-(2-pyrazol-1-ylethyl)-4-(4-veratrylpiperazin-4-ium-1-yl)isoindoline-1,3-quinone Formula: C26H30N5O4+ MolecularWeight: 476.5475

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CCN5C=CC=N5)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CCN5C=CC=N5)OC

InChI

InChI=1S/C26H29N5O4/c1-34-22-8-7-19(17-23(22)35-2)18-28-11-13-29(14-12-28)21-6-3-5-20-24(21)26(33)31(25(20)32)16-15-30-10-4-9-27-30/h3-10,17H,11-16,18H2,1-2H3/p+1