9-methoxy-7-(4-methylsulfanylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-[(3-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-[(3-methyl-2-thiophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-4-[(3-methyl-2-thienyl)methyl]-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C23H26NO2S2+ MolecularWeight: 412.58804

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC=C(C=C4)SC

Isomeric SMILES

CC1=C(SC=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC=C(C=C4)SC

InChI

InChI=1S/C23H25NO2S2/c1-16-8-11-28-22(16)15-24-9-10-26-23-19(14-24)12-18(13-21(23)25-2)17-4-6-20(27-3)7-5-17/h4-8,11-13H,9-10,14-15H2,1-3H3/p+1