ethyl 5-[(2S)-2-oxidanyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propoxy]-2-phenyl-1-benzofuran-3-carboxylate

Systemtic Name: ethyl 5-[(2S)-2-oxidanyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propoxy]-2-phenyl-1-benzofuran-3-carboxylate Openeye Name: ethyl 5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propoxy]-2-phenyl-benzofuran-3-carboxylate CAS Name: 5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propoxy]-2-phenyl-3-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propoxy]-2-phenyl-1-benzofuran-3-carboxylate Traditional Name: 5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propoxy]-2-phenyl-benzofuran-3-carboxylic acid ethyl ester Formula: C29H30NO5+ MolecularWeight: 472.5522

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C=C(C=C2)OCC(C[NH+]3CCC4=CC=CC=C4C3)O)C5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC[C@H](C[NH+]3CCC4=CC=CC=C4C3)O)C5=CC=CC=C5

InChI

InChI=1S/C29H29NO5/c1-2-33-29(32)27-25-16-24(12-13-26(25)35-28(27)21-9-4-3-5-10-21)34-19-23(31)18-30-15-14-20-8-6-7-11-22(20)17-30/h3-13,16,23,31H,2,14-15,17-19H2,1H3/p+1/t23-/m0/s1