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

Systemtic Name: 5-methoxy-2-[[9-methoxy-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]phenol Openeye Name: 5-methoxy-2-[[9-methoxy-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]phenol CAS Name: 5-methoxy-2-[[9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]phenol IUPAC Name: 5-methoxy-2-[[9-methoxy-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]phenol Traditional Name: 5-methoxy-2-[[9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]phenol Formula: C25H28NO4S+ MolecularWeight: 438.55912

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC=C(C=C4)SC)O

Isomeric SMILES

COC1=CC(=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC=C(C=C4)SC)O

InChI

InChI=1S/C25H27NO4S/c1-28-21-7-4-18(23(27)14-21)15-26-10-11-30-25-20(16-26)12-19(13-24(25)29-2)17-5-8-22(31-3)9-6-17/h4-9,12-14,27H,10-11,15-16H2,1-3H3/p+1