5-[2-(azepan-1-yl)-2-oxidanylidene-ethoxy]-2-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]pyran-4-one

Systemtic Name: 5-[2-(azepan-1-yl)-2-oxidanylidene-ethoxy]-2-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]pyran-4-one Openeye Name: 5-[2-(azepan-1-yl)-2-oxo-ethoxy]-2-[(4-benzylpiperazin-1-ium-1-yl)methyl]pyran-4-one CAS Name: 5-[2-(1-azepanyl)-2-oxoethoxy]-2-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]-4-pyranone IUPAC Name: 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-ium-1-yl)methyl]pyran-4-one Traditional Name: 5-[2-(azepan-1-yl)-2-keto-ethoxy]-2-[(4-benzylpiperazin-1-ium-1-yl)methyl]pyran-4-one Formula: C25H34N3O4+ MolecularWeight: 440.55516

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC2=COC(=CC2=O)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)COC2=COC(=CC2=O)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H33N3O4/c29-23-16-22(18-27-14-12-26(13-15-27)17-21-8-4-3-5-9-21)31-19-24(23)32-20-25(30)28-10-6-1-2-7-11-28/h3-5,8-9,16,19H,1-2,6-7,10-15,17-18,20H2/p+1