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

Systemtic Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 7-(benzothiophen-3-yl)-9-methoxy-4-(2-pyridylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(2-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 7-(benzothiophen-3-yl)-9-methoxy-4-(2-pyridylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C24H23N2O2S+ MolecularWeight: 403.51662

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=CC=N3)C4=CSC5=CC=CC=C54

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=CC=N3)C4=CSC5=CC=CC=C54

InChI

InChI=1S/C24H22N2O2S/c1-27-22-13-17(21-16-29-23-8-3-2-7-20(21)23)12-18-14-26(10-11-28-24(18)22)15-19-6-4-5-9-25-19/h2-9,12-13,16H,10-11,14-15H2,1H3/p+1