2-[6,7-dimethoxy-2-(phenylmethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propane-1,3-diol bromide

Systemtic Name: 2-[6,7-dimethoxy-2-(phenylmethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propane-1,3-diol bromide Openeye Name: 2-(2-benzyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-1-yl)propane-1,3-diol bromide CAS Name: 2-[6,7-dimethoxy-2-(phenylmethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propane-1,3-diol bromide IUPAC Name: 2-(2-benzyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-1-yl)propane-1,3-diol bromide Traditional Name: 2-(2-benzyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-1-yl)propane-1,3-diol bromide Formula: C21H26BrNO4 MolecularWeight: 436.33944

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)CC[N+](=C2C(CO)CO)CC3=CC=CC=C3)OC.[Br-]

Isomeric SMILES

COC1=C(C=C2C(=C1)CC[N+](=C2C(CO)CO)CC3=CC=CC=C3)OC.[Br-]

InChI

InChI=1S/C21H26NO4.BrH/c1-25-19-10-16-8-9-22(12-15-6-4-3-5-7-15)21(17(13-23)14-24)18(16)11-20(19)26-2;/h3-7,10-11,17,23-24H,8-9,12-14H2,1-2H3;1H/q+1;/p-1