9-methoxy-4-(2-methylpropyl)-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 9-methoxy-4-(2-methylpropyl)-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-isobutyl-9-methoxy-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-4-(2-methylpropyl)-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-4-(2-methylpropyl)-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-isobutyl-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C21H28NO2S+ MolecularWeight: 358.51752

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C[NH+]1CCOC2=C(C1)C=C(C=C2OC)C3=CC=C(C=C3)SC

Isomeric SMILES

CC(C)C[NH+]1CCOC2=C(C1)C=C(C=C2OC)C3=CC=C(C=C3)SC

InChI

InChI=1S/C21H27NO2S/c1-15(2)13-22-9-10-24-21-18(14-22)11-17(12-20(21)23-3)16-5-7-19(25-4)8-6-16/h5-8,11-12,15H,9-10,13-14H2,1-4H3/p+1