(4aS,6S)-2-ethyl-4a-(3-methoxyphenyl)-6-methyl-1-methylsulfanyl-4,5,6,7-tetrahydro-3H-isoquinolin-2-ium iodide

Systemtic Name: (4aS,6S)-2-ethyl-4a-(3-methoxyphenyl)-6-methyl-1-methylsulfanyl-4,5,6,7-tetrahydro-3H-isoquinolin-2-ium iodide Openeye Name: (4aS,6S)-2-ethyl-4a-(3-methoxyphenyl)-6-methyl-1-methylsulfanyl-4,5,6,7-tetrahydro-3H-isoquinolin-2-ium iodide CAS Name: (4aS,6S)-2-ethyl-4a-(3-methoxyphenyl)-6-methyl-1-(methylthio)-4,5,6,7-tetrahydro-3H-isoquinolin-2-ium iodide IUPAC Name: (4aS,6S)-2-ethyl-4a-(3-methoxyphenyl)-6-methyl-1-methylsulfanyl-4,5,6,7-tetrahydro-3H-isoquinolin-2-ium iodide Traditional Name: (4aS,6S)-2-ethyl-4a-(3-methoxyphenyl)-6-methyl-1-(methylthio)-4,5,6,7-tetrahydro-3H-isoquinolin-2-ium iodide Formula: C20H28INOS MolecularWeight: 457.41189

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C2=CCC(CC2(CC1)C3=CC(=CC=C3)OC)C)SC.[I-]

Isomeric SMILES

CC[N+]1=C(C2=CC[C@@H](C[C@]2(CC1)C3=CC(=CC=C3)OC)C)SC.[I-]

InChI

InChI=1S/C20H28NOS.HI/c1-5-21-12-11-20(16-7-6-8-17(13-16)22-3)14-15(2)9-10-18(20)19(21)23-4;/h6-8,10,13,15H,5,9,11-12,14H2,1-4H3;1H/q+1;/p-1/t15-,20+;/m0./s1