1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butane-1,4-dione

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butane-1,4-dione Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butane-1,4-dione CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(4-pyridin-1-iumyl)-1-piperazinyl]butane-1,4-dione IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butane-1,4-dione Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(4-pyridin-1-ium-4-ylpiperazino)butane-1,4-dione Formula: C22H26N3O4+ MolecularWeight: 396.45954

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)N3CCN(CC3)C4=CC=[NH+]C=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)N3CCN(CC3)C4=CC=[NH+]C=C4)OC1

InChI

InChI=1S/C22H25N3O4/c26-19(17-2-4-20-21(16-17)29-15-1-14-28-20)3-5-22(27)25-12-10-24(11-13-25)18-6-8-23-9-7-18/h2,4,6-9,16H,1,3,5,10-15H2/p+1