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

Systemtic Name: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 7-(benzothiophen-3-yl)-9-ethoxy-4-(4-pyridylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 7-(benzothiophen-3-yl)-9-ethoxy-4-(4-pyridylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C25H25N2O2S+ MolecularWeight: 417.5432

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=NC=C3)C4=CSC5=CC=CC=C54

Isomeric SMILES

CCOC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=NC=C3)C4=CSC5=CC=CC=C54

InChI

InChI=1S/C25H24N2O2S/c1-2-28-23-14-19(22-17-30-24-6-4-3-5-21(22)24)13-20-16-27(11-12-29-25(20)23)15-18-7-9-26-10-8-18/h3-10,13-14,17H,2,11-12,15-16H2,1H3/p+1