(2R)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)-2-phenyl-ethanol; dodecane-1-sulfonate

Systemtic Name: (2R)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)-2-phenyl-ethanol; dodecane-1-sulfonate Openeye Name: (2R)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)-2-phenyl-ethanol; dodecane-1-sulfonate CAS Name: (2R)-2-(6,7-dimethoxy-2-isoquinolin-2-iumyl)-2-phenylethanol; 1-dodecanesulfonate IUPAC Name: (2R)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)-2-phenylethanol; dodecane-1-sulfonate Traditional Name: (2R)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)-2-phenyl-ethanol; dodecane-1-sulfonate Formula: C31H45NO6S MolecularWeight: 559.7571

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCS(=O)(=O)[O-].COC1=C(C=C2C=[N+](C=CC2=C1)C(CO)C3=CC=CC=C3)OC

Isomeric SMILES

CCCCCCCCCCCCS(=O)(=O)[O-].COC1=C(C=C2C=[N+](C=CC2=C1)[C@@H](CO)C3=CC=CC=C3)OC

InChI

InChI=1S/C19H20NO3.C12H26O3S/c1-22-18-10-15-8-9-20(12-16(15)11-19(18)23-2)17(13-21)14-6-4-3-5-7-14;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h3-12,17,21H,13H2,1-2H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1/t17-;/m0./s1