(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one

Systemtic Name: (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one Openeye Name: (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one CAS Name: (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-2-propen-1-one IUPAC Name: (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one Traditional Name: (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-pyridin-1-ium-2-ylpiperazino)prop-2-en-1-one Formula: C21H24N3O3+ MolecularWeight: 366.43356

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C=CC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)/C=C/C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)OC1

InChI

InChI=1S/C21H23N3O3/c25-21(24-12-10-23(11-13-24)20-4-1-2-9-22-20)8-6-17-5-7-18-19(16-17)27-15-3-14-26-18/h1-2,4-9,16H,3,10-15H2/p+1/b8-6+