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

Systemtic Name: ethyl 4-[7-oxidanyl-4-oxidanylidene-8-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]chromen-3-yl]oxybenzoate Openeye Name: ethyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]chromen-3-yl]oxybenzoate CAS Name: 4-[[7-hydroxy-4-oxo-8-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-1-benzopyran-3-yl]oxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]chromen-3-yl]oxybenzoate Traditional Name: 4-[7-hydroxy-4-keto-8-[(4-pyridin-1-ium-2-ylpiperazino)methyl]chromen-3-yl]oxybenzoic acid ethyl ester Formula: C28H28N3O6+ MolecularWeight: 502.53842

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3CN4CCN(CC4)C5=CC=CC=[NH+]5)O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3CN4CCN(CC4)C5=CC=CC=[NH+]5)O

InChI

InChI=1S/C28H27N3O6/c1-2-35-28(34)19-6-8-20(9-7-19)37-24-18-36-27-21(26(24)33)10-11-23(32)22(27)17-30-13-15-31(16-14-30)25-5-3-4-12-29-25/h3-12,18,32H,2,13-17H2,1H3/p+1