5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]pyran-4-one

Systemtic Name: 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]pyran-4-one Openeye Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one CAS Name: 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]-4-pyranone IUPAC Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one Traditional Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-5-(2,5-dimethylbenzyl)oxy-pyran-4-one Formula: C26H31N2O3+ MolecularWeight: 419.53594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)COC2=COC(=CC2=O)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=C(C=C1)C)COC2=COC(=CC2=O)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C26H30N2O3/c1-20-8-9-21(2)23(14-20)18-31-26-19-30-24(15-25(26)29)17-28-12-10-27(11-13-28)16-22-6-4-3-5-7-22/h3-9,14-15,19H,10-13,16-18H2,1-2H3/p+1