ethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)isoquinolin-2-ium-2-yl]ethanoate

Systemtic Name: ethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)isoquinolin-2-ium-2-yl]ethanoate Openeye Name: ethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)isoquinolin-2-ium-2-yl]acetate CAS Name: 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-isoquinolin-2-iumyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)isoquinolin-2-ium-2-yl]acetate Traditional Name: 2-(1-piperonylisoquinolin-2-ium-2-yl)acetic acid ethyl ester Formula: C21H20NO4+ MolecularWeight: 350.3878

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=C(C2=CC=CC=C2C=C1)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCOC(=O)C[N+]1=C(C2=CC=CC=C2C=C1)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H20NO4/c1-2-24-21(23)13-22-10-9-16-5-3-4-6-17(16)18(22)11-15-7-8-19-20(12-15)26-14-25-19/h3-10,12H,2,11,13-14H2,1H3/q+1