3-acetamido-4-(4-methylphenyl)sulfanyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]benzamide

Systemtic Name: 3-acetamido-4-(4-methylphenyl)sulfanyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]benzamide Openeye Name: 3-acetamido-4-(p-tolylsulfanyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]benzamide CAS Name: 3-acetamido-4-[(4-methylphenyl)thio]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]benzamide IUPAC Name: 3-acetamido-4-(4-methylphenyl)sulfanyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]benzamide Traditional Name: 3-acetamido-4-(p-tolylthio)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]benzamide Formula: C27H30N3O2S+ MolecularWeight: 460.611

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NCC[NH+]3CCC4=CC=CC=C4C3)NC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NCC[NH+]3CCC4=CC=CC=C4C3)NC(=O)C

InChI

InChI=1S/C27H29N3O2S/c1-19-7-10-24(11-8-19)33-26-12-9-22(17-25(26)29-20(2)31)27(32)28-14-16-30-15-13-21-5-3-4-6-23(21)18-30/h3-12,17H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/p+1