(1S)-1-(6-bromanyl-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

Systemtic Name: (1S)-1-(6-bromanyl-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium Openeye Name: (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium CAS Name: (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium IUPAC Name: (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium Traditional Name: (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium Formula: C20H23BrNO4+ MolecularWeight: 421.30492

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C([NH2+]CCC2=C1)C3=CC4=C(C=C3Br)OCO4)OCC

Isomeric SMILES

CCOC1=C(C=C2[C@H]([NH2+]CCC2=C1)C3=CC4=C(C=C3Br)OCO4)OCC

InChI

InChI=1S/C20H22BrNO4/c1-3-23-16-7-12-5-6-22-20(13(12)8-17(16)24-4-2)14-9-18-19(10-15(14)21)26-11-25-18/h7-10,20,22H,3-6,11H2,1-2H3/p+1/t20-/m0/s1