[1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-ethylhexoxy)propan-2-yl] sulfate

Systemtic Name: [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-ethylhexoxy)propan-2-yl] sulfate Openeye Name: [1-(3,4-dihydroisoquinolin-2-ium-2-ylmethyl)-2-(2-ethylhexoxy)ethyl] sulfate CAS Name: [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-ethylhexoxy)propan-2-yl] sulfate IUPAC Name: [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-ethylhexoxy)propan-2-yl] sulfate Traditional Name: [1-(3,4-dihydroisoquinolin-2-ium-2-ylmethyl)-2-(2-ethylhexoxy)ethyl] sulfate Formula: C20H31NO5S MolecularWeight: 397.52884

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)COCC(C[N+]1=CC2=CC=CC=C2CC1)OS(=O)(=O)[O-]

Isomeric SMILES

CCCCC(CC)COCC(C[N+]1=CC2=CC=CC=C2CC1)OS(=O)(=O)[O-]

InChI

InChI=1S/C20H31NO5S/c1-3-5-8-17(4-2)15-25-16-20(26-27(22,23)24)14-21-12-11-18-9-6-7-10-19(18)13-21/h6-7,9-10,13,17,20H,3-5,8,11-12,14-16H2,1-2H3