9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(6-quinolylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(6-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(6-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=CC4=C(C=C3)N=CC=C4)C5=CC=C(C=C5)SC

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC4=C(C=C3)N=CC=C4)C5=CC=C(C=C5)SC

InChI

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