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

Systemtic Name: 9-methoxy-7-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-(3-methoxyphenyl)-4-[[4-(methylthio)phenyl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-7-(3-methoxyphenyl)-4-[4-(methylthio)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C25H28NO3S+ MolecularWeight: 422.55972

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C2=CC3=C(C(=C2)OC)OCC[NH+](C3)CC4=CC=C(C=C4)SC

Isomeric SMILES

COC1=CC=CC(=C1)C2=CC3=C(C(=C2)OC)OCC[NH+](C3)CC4=CC=C(C=C4)SC

InChI

InChI=1S/C25H27NO3S/c1-27-22-6-4-5-19(14-22)20-13-21-17-26(11-12-29-25(21)24(15-20)28-2)16-18-7-9-23(30-3)10-8-18/h4-10,13-15H,11-12,16-17H2,1-3H3/p+1