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

Systemtic Name: (3R)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-phenethyl-pyrrolidine-2,5-dione Openeye Name: (3R)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-phenethyl-pyrrolidine-2,5-dione CAS Name: (3R)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-1-phenethylpyrrolidine-2,5-dione IUPAC Name: (3R)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-phenethylpyrrolidine-2,5-dione Traditional Name: (3R)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-1-phenethyl-pyrrolidine-2,5-quinone Formula: C25H30N3O6S+ MolecularWeight: 500.5872

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C4CC(=O)N(C4=O)CCC5=CC=CC=C5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)[C@@H]4CC(=O)N(C4=O)CCC5=CC=CC=C5)OC1

InChI

InChI=1S/C25H29N3O6S/c29-24-18-21(25(30)28(24)10-9-19-5-2-1-3-6-19)26-11-13-27(14-12-26)35(31,32)20-7-8-22-23(17-20)34-16-4-15-33-22/h1-3,5-8,17,21H,4,9-16,18H2/p+1/t21-/m1/s1