ethyl 4-[2-methyl-7-oxidanyl-4-oxidanylidene-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoate

Systemtic Name: ethyl 4-[2-methyl-7-oxidanyl-4-oxidanylidene-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoate Openeye Name: ethyl 4-[8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-hydroxy-2-methyl-4-oxo-chromen-3-yl]oxybenzoate CAS Name: 4-[[7-hydroxy-2-methyl-4-oxo-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]-1-benzopyran-3-yl]oxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-hydroxy-2-methyl-4-oxochromen-3-yl]oxybenzoate Traditional Name: 4-[8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-hydroxy-4-keto-2-methyl-chromen-3-yl]oxybenzoic acid ethyl ester Formula: C31H33N2O6+ MolecularWeight: 529.60352

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCN(CC4)CC5=CC=CC=C5)O)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCN(CC4)CC5=CC=CC=C5)O)C

InChI

InChI=1S/C31H32N2O6/c1-3-37-31(36)23-9-11-24(12-10-23)39-29-21(2)38-30-25(28(29)35)13-14-27(34)26(30)20-33-17-15-32(16-18-33)19-22-7-5-4-6-8-22/h4-14,34H,3,15-20H2,1-2H3/p+1