3-ethoxycarbonyl-2-methyl-4-[(S)-piperidin-1-ium-1-yl(pyridin-2-yl)methyl]benzo[g][1]benzofuran-5-olate

Systemtic Name: 3-ethoxycarbonyl-2-methyl-4-[(S)-piperidin-1-ium-1-yl(pyridin-2-yl)methyl]benzo[g][1]benzofuran-5-olate Openeye Name: 3-ethoxycarbonyl-2-methyl-4-[(S)-piperidin-1-ium-1-yl(2-pyridyl)methyl]benzo[g]benzofuran-5-olate CAS Name: 3-ethoxycarbonyl-2-methyl-4-[(S)-1-piperidin-1-iumyl(2-pyridinyl)methyl]-5-benzo[g]benzofuranolate IUPAC Name: 3-ethoxycarbonyl-2-methyl-4-[(S)-piperidin-1-ium-1-yl(pyridin-2-yl)methyl]benzo[g][1]benzofuran-5-olate Traditional Name: 3-carbethoxy-2-methyl-4-[(S)-piperidin-1-ium-1-yl(2-pyridyl)methyl]benzo[g]benzofuran-5-olate Formula: C27H28N2O4 MolecularWeight: 444.52222

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)[O-])C(C4=CC=CC=N4)[NH+]5CCCCC5)C

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)[O-])[C@@H](C4=CC=CC=N4)[NH+]5CCCCC5)C

InChI

InChI=1S/C27H28N2O4/c1-3-32-27(31)21-17(2)33-26-19-12-6-5-11-18(19)25(30)23(22(21)26)24(20-13-7-8-14-28-20)29-15-9-4-10-16-29/h5-8,11-14,24,30H,3-4,9-10,15-16H2,1-2H3/t24-/m1/s1