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

Systemtic Name: ethyl 4-[8-[[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]methyl]-7-oxidanyl-4-oxidanylidene-chromen-3-yl]oxybenzoate Openeye Name: ethyl 4-[7-hydroxy-8-[[4-[(1R)-1-methylpropyl]piperazin-4-ium-1-yl]methyl]-4-oxo-chromen-3-yl]oxybenzoate CAS Name: 4-[[8-[[4-[(2R)-butan-2-yl]-1-piperazin-4-iumyl]methyl]-7-hydroxy-4-oxo-1-benzopyran-3-yl]oxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[8-[[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate Traditional Name: 4-[7-hydroxy-4-keto-8-[[4-[(1R)-1-methylpropyl]piperazin-4-ium-1-yl]methyl]chromen-3-yl]oxybenzoic acid ethyl ester Formula: C27H33N2O6+ MolecularWeight: 481.56072

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)[NH+]1CCN(CC1)CC2=C(C=CC3=C2OC=C(C3=O)OC4=CC=C(C=C4)C(=O)OCC)O

Isomeric SMILES

CC[C@@H](C)[NH+]1CCN(CC1)CC2=C(C=CC3=C2OC=C(C3=O)OC4=CC=C(C=C4)C(=O)OCC)O

InChI

InChI=1S/C27H32N2O6/c1-4-18(3)29-14-12-28(13-15-29)16-22-23(30)11-10-21-25(31)24(17-34-26(21)22)35-20-8-6-19(7-9-20)27(32)33-5-2/h6-11,17-18,30H,4-5,12-16H2,1-3H3/p+1/t18-/m1/s1