2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

Systemtic Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)ethanone Openeye Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethanone Formula: C23H30N3O6S+ MolecularWeight: 476.5658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C23H29N3O6S/c1-15-22(17(3)27)16(2)24-23(15)19(28)14-25-7-9-26(10-8-25)33(29,30)18-5-6-20-21(13-18)32-12-4-11-31-20/h5-6,13,24H,4,7-12,14H2,1-3H3/p+1