3-[6-[5-(phenylmethyl)-1-benzofuran-2-yl]-3,4-dihydroisoquinolin-2-ium-2-yl]propanoic acid

Systemtic Name: 3-[6-[5-(phenylmethyl)-1-benzofuran-2-yl]-3,4-dihydroisoquinolin-2-ium-2-yl]propanoic acid Openeye Name: 3-[6-(5-benzylbenzofuran-2-yl)-3,4-dihydroisoquinolin-2-ium-2-yl]propanoic acid CAS Name: 3-[6-[5-(phenylmethyl)-2-benzofuranyl]-3,4-dihydroisoquinolin-2-ium-2-yl]propanoic acid IUPAC Name: 3-[6-(5-benzyl-1-benzofuran-2-yl)-3,4-dihydroisoquinolin-2-ium-2-yl]propanoic acid Traditional Name: 3-[6-(5-benzylbenzofuran-2-yl)-3,4-dihydroisoquinolin-2-ium-2-yl]propionic acid Formula: C27H24NO3+ MolecularWeight: 410.48436

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](=CC2=C1C=C(C=C2)C3=CC4=C(O3)C=CC(=C4)CC5=CC=CC=C5)CCC(=O)O

Isomeric SMILES

C1C[N+](=CC2=C1C=C(C=C2)C3=CC4=C(O3)C=CC(=C4)CC5=CC=CC=C5)CCC(=O)O

InChI

InChI=1S/C27H23NO3/c29-27(30)11-13-28-12-10-21-16-22(7-8-23(21)18-28)26-17-24-15-20(6-9-25(24)31-26)14-19-4-2-1-3-5-19/h1-9,15-18H,10-14H2/p+1