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

Systemtic Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(5-quinolylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(5-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(5-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=C4C=CC=NC4=CC=C3)C5=CC=C(C=C5)SC

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=C4C=CC=NC4=CC=C3)C5=CC=C(C=C5)SC

InChI

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