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

Systemtic Name: ethyl 4-[2-methyl-7-oxidanyl-4-oxidanylidene-8-[[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoate Openeye Name: ethyl 4-[7-hydroxy-2-methyl-4-oxo-8-[[(2S)-2-(3-pyridyl)piperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoate CAS Name: 4-[[7-hydroxy-2-methyl-4-oxo-8-[[(2S)-2-(3-pyridinyl)-1-piperidin-1-iumyl]methyl]-1-benzopyran-3-yl]oxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[7-hydroxy-2-methyl-4-oxo-8-[[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoate Traditional Name: 4-[7-hydroxy-4-keto-2-methyl-8-[[(2S)-2-(3-pyridyl)piperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoic acid ethyl ester Formula: C30H31N2O6+ MolecularWeight: 515.57694

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCC4C5=CN=CC=C5)O)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCC[C@H]4C5=CN=CC=C5)O)C

InChI

InChI=1S/C30H30N2O6/c1-3-36-30(35)20-9-11-22(12-10-20)38-28-19(2)37-29-23(27(28)34)13-14-26(33)24(29)18-32-16-5-4-8-25(32)21-7-6-15-31-17-21/h6-7,9-15,17,25,33H,3-5,8,16,18H2,1-2H3/p+1/t25-/m0/s1