1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]butane-1,4-dione IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione Formula: C23H28N3O4+ MolecularWeight: 410.48612

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)N3CC[NH+](CC3)CC4=CC=NC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)N3CC[NH+](CC3)CC4=CC=NC=C4)OC1

InChI

InChI=1S/C23H27N3O4/c27-20(19-2-4-21-22(16-19)30-15-1-14-29-21)3-5-23(28)26-12-10-25(11-13-26)17-18-6-8-24-9-7-18/h2,4,6-9,16H,1,3,5,10-15,17H2/p+1