ethyl 2-methyl-5-oxidanyl-4-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate

Systemtic Name: ethyl 2-methyl-5-oxidanyl-4-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate Openeye Name: ethyl 5-hydroxy-2-methyl-4-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]benzo[g]benzofuran-3-carboxylate CAS Name: 5-hydroxy-2-methyl-4-[(S)-phenyl(1-piperidin-1-iumyl)methyl]-3-benzo[g]benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 5-hydroxy-2-methyl-4-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate Traditional Name: 5-hydroxy-2-methyl-4-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]benzo[g]benzofuran-3-carboxylic acid ethyl ester Formula: C28H30NO4+ MolecularWeight: 444.5421

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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=C4)[NH+]5CCCCC5)C

Isomeric SMILES

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

InChI

InChI=1S/C28H29NO4/c1-3-32-28(31)22-18(2)33-27-21-15-9-8-14-20(21)26(30)24(23(22)27)25(19-12-6-4-7-13-19)29-16-10-5-11-17-29/h4,6-9,12-15,25,30H,3,5,10-11,16-17H2,1-2H3/p+1/t25-/m0/s1