4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]butane-1-sulfonate

Systemtic Name: 4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]butane-1-sulfonate Openeye Name: 4-[(1S)-6,7-dimethoxy-1-(2-thienyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]butane-1-sulfonate CAS Name: 4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-1-butanesulfonate IUPAC Name: 4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]butane-1-sulfonate Traditional Name: 4-[(1S)-6,7-dimethoxy-1-(2-thienyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]butane-1-sulfonate Formula: C19H25NO5S2 MolecularWeight: 411.5355

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C([NH+](CCC2=C1)CCCCS(=O)(=O)[O-])C3=CC=CS3)OC

Isomeric SMILES

COC1=C(C=C2[C@H]([NH+](CCC2=C1)CCCCS(=O)(=O)[O-])C3=CC=CS3)OC

InChI

InChI=1S/C19H25NO5S2/c1-24-16-12-14-7-9-20(8-3-4-11-27(21,22)23)19(18-6-5-10-26-18)15(14)13-17(16)25-2/h5-6,10,12-13,19H,3-4,7-9,11H2,1-2H3,(H,21,22,23)/t19-/m0/s1