1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]-5-bromanyl-indole-2,3-dione

Systemtic Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]-5-bromanyl-indole-2,3-dione Openeye Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]-5-bromo-indoline-2,3-dione CAS Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]methyl]-5-bromoindole-2,3-dione IUPAC Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]-5-bromoindole-2,3-dione Traditional Name: 5-bromo-1-[(4-piperonylpiperazin-4-ium-1-yl)methyl]isatin Formula: C21H21BrN3O4+ MolecularWeight: 459.31314

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CN4C5=C(C=C(C=C5)Br)C(=O)C4=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CN4C5=C(C=C(C=C5)Br)C(=O)C4=O

InChI

InChI=1S/C21H20BrN3O4/c22-15-2-3-17-16(10-15)20(26)21(27)25(17)12-24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10H,5-8,11-13H2/p+1