9-methoxy-7-(6-methoxypyridin-2-yl)-4-(3-methylsulfanylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(3-methylsulfanylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(6-methoxy-2-pyridyl)-4-(3-methylsulfanylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[3-(methylthio)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(3-methylsulfanylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-7-(6-methoxy-2-pyridyl)-4-[3-(methylthio)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C20H27N2O3S+ MolecularWeight: 375.50498

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=N1)C2=CC3=C(C(=C2)OC)OCC[NH+](C3)CCCSC

Isomeric SMILES

COC1=CC=CC(=N1)C2=CC3=C(C(=C2)OC)OCC[NH+](C3)CCCSC

InChI

InChI=1S/C20H26N2O3S/c1-23-18-13-15(17-6-4-7-19(21-17)24-2)12-16-14-22(8-5-11-26-3)9-10-25-20(16)18/h4,6-7,12-13H,5,8-11,14H2,1-3H3/p+1