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

Systemtic Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-[[1-(2-pyridyl)pyrrol-2-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-[[1-(2-pyridinyl)-2-pyrrolyl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-[[1-(2-pyridyl)pyrrol-2-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C27H28N3O2S+ MolecularWeight: 458.59512

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=CN3C4=CC=CC=N4)C5=CC=C(C=C5)SC

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=CN3C4=CC=CC=N4)C5=CC=C(C=C5)SC

InChI

InChI=1S/C27H27N3O2S/c1-31-25-17-21(20-8-10-24(33-2)11-9-20)16-22-18-29(14-15-32-27(22)25)19-23-6-5-13-30(23)26-7-3-4-12-28-26/h3-13,16-17H,14-15,18-19H2,1-2H3/p+1