4-azanyl-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]isoindole-1,3-dione

Systemtic Name: 4-azanyl-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]isoindole-1,3-dione Openeye Name: 4-amino-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]isoindoline-1,3-dione CAS Name: 4-amino-2-[[4-(4-propylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]isoindole-1,3-dione IUPAC Name: 4-amino-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]isoindole-1,3-dione Traditional Name: 4-amino-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]isoindoline-1,3-quinone Formula: C22H27N4O4S+ MolecularWeight: 443.53918

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=C(C3=O)C(=CC=C4)N

Isomeric SMILES

CCCC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=C(C3=O)C(=CC=C4)N

InChI

InChI=1S/C22H26N4O4S/c1-2-4-16-7-9-17(10-8-16)31(29,30)25-13-11-24(12-14-25)15-26-21(27)18-5-3-6-19(23)20(18)22(26)28/h3,5-10H,2,4,11-15,23H2,1H3/p+1