9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(8-quinolylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(8-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(8-quinolylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C27H27N2O2S+ MolecularWeight: 443.58048

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=CC4=C3N=CC=C4)C5=CC=C(C=C5)SC

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=CC4=C3N=CC=C4)C5=CC=C(C=C5)SC

InChI

InChI=1S/C27H26N2O2S/c1-30-25-16-22(19-8-10-24(32-2)11-9-19)15-23-18-29(13-14-31-27(23)25)17-21-6-3-5-20-7-4-12-28-26(20)21/h3-12,15-16H,13-14,17-18H2,1-2H3/p+1