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

Systemtic Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 7-(benzothiophen-3-yl)-9-methoxy-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(6-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 7-(benzothiophen-3-yl)-9-methoxy-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C27H24N3O2S+ MolecularWeight: 454.56336

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC4=NC=CN=C4C=C3)C5=CSC6=CC=CC=C65

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC4=NC=CN=C4C=C3)C5=CSC6=CC=CC=C65

InChI

InChI=1S/C27H23N3O2S/c1-31-25-14-19(22-17-33-26-5-3-2-4-21(22)26)13-20-16-30(10-11-32-27(20)25)15-18-6-7-23-24(12-18)29-9-8-28-23/h2-9,12-14,17H,10-11,15-16H2,1H3/p+1