(E)-3-(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one

Systemtic Name: (E)-3-(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one Openeye Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one CAS Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(4-pyridin-1-iumyl)-1-piperazinyl]-2-propen-1-one IUPAC Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one Traditional Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-pyridin-1-ium-4-ylpiperazino)prop-2-en-1-one Formula: C21H23ClN3O3+ MolecularWeight: 400.87862

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClN3O3/c22-18-14-16(15-19-21(18)28-13-1-12-27-19)2-3-20(26)25-10-8-24(9-11-25)17-4-6-23-7-5-17/h2-7,14-15H,1,8-13H2/p+1/b3-2+