2-[(3-butyl-2-ethylsulfonyl-imidazol-4-yl)methyl]-6-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-2-ium

Systemtic Name: 2-[(3-butyl-2-ethylsulfonyl-imidazol-4-yl)methyl]-6-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-2-ium Openeye Name: 2-[(3-butyl-2-ethylsulfonyl-imidazol-4-yl)methyl]-6-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-2-ium CAS Name: 2-[(3-butyl-2-ethylsulfonyl-4-imidazolyl)methyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinolin-2-ium IUPAC Name: 2-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-6-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-2-ium Traditional Name: 2-[(3-butyl-2-esyl-imidazol-4-yl)methyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinolin-2-ium Formula: C20H30N3O2S2+ MolecularWeight: 408.6011

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=CN=C1S(=O)(=O)CC)C[NH+]2CCC3=C(C2)C=CC(=C3)SC

Isomeric SMILES

CCCCN1C(=CN=C1S(=O)(=O)CC)C[NH+]2CCC3=C(C2)C=CC(=C3)SC

InChI

InChI=1S/C20H29N3O2S2/c1-4-6-10-23-18(13-21-20(23)27(24,25)5-2)15-22-11-9-16-12-19(26-3)8-7-17(16)14-22/h7-8,12-13H,4-6,9-11,14-15H2,1-3H3/p+1