(1S)-1-(3-bromanyl-5-methoxy-4-prop-2-ynoxy-phenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

Systemtic Name: (1S)-1-(3-bromanyl-5-methoxy-4-prop-2-ynoxy-phenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium Openeye Name: (1S)-1-(3-bromo-5-methoxy-4-prop-2-ynoxy-phenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium CAS Name: (1S)-1-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium IUPAC Name: (1S)-1-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium Traditional Name: (1S)-1-(3-bromo-5-methoxy-4-propargyloxy-phenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium Formula: C23H27BrNO4+ MolecularWeight: 461.36878

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C([NH2+]CCC2=C1)C3=CC(=C(C(=C3)Br)OCC#C)OC)OCC

Isomeric SMILES

CCOC1=C(C=C2[C@@H]([NH2+]CCC2=C1)C3=CC(=C(C(=C3)Br)OCC#C)OC)OCC

InChI

InChI=1S/C23H26BrNO4/c1-5-10-29-23-18(24)11-16(13-21(23)26-4)22-17-14-20(28-7-3)19(27-6-2)12-15(17)8-9-25-22/h1,11-14,22,25H,6-10H2,2-4H3/p+1/t22-/m0/s1