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

Systemtic Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(6-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 9-methoxy-7-(4-methylsulfanylphenyl)-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 9-methoxy-7-[4-(methylthio)phenyl]-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C26H26N3O2S+ MolecularWeight: 444.56854

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC4=NC=CN=C4C=C3)C5=CC=C(C=C5)SC

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC4=NC=CN=C4C=C3)C5=CC=C(C=C5)SC

InChI

InChI=1S/C26H25N3O2S/c1-30-25-15-20(19-4-6-22(32-2)7-5-19)14-21-17-29(11-12-31-26(21)25)16-18-3-8-23-24(13-18)28-10-9-27-23/h3-10,13-15H,11-12,16-17H2,1-2H3/p+1