1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-indole-2,3-dione

Systemtic Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-indole-2,3-dione Openeye Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-indoline-2,3-dione CAS Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-5-methylindole-2,3-dione IUPAC Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methylindole-2,3-dione Traditional Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-isatin Formula: C23H26N3O6S+ MolecularWeight: 472.53404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N(C(=O)C2=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

CC1=CC2=C(C=C1)N(C(=O)C2=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C23H25N3O6S/c1-16-3-5-19-18(13-16)22(27)23(28)26(19)15-24-7-9-25(10-8-24)33(29,30)17-4-6-20-21(14-17)32-12-2-11-31-20/h3-6,13-14H,2,7-12,15H2,1H3/p+1