methyl 4-[(9-oxidanyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)methyl]benzoate

Systemtic Name: methyl 4-[(9-oxidanyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)methyl]benzoate Openeye Name: methyl 4-[[9-hydroxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]benzoate CAS Name: 4-[(9-hydroxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(9-hydroxy-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)methyl]benzoate Traditional Name: 4-[[9-hydroxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]benzoic acid methyl ester Formula: C22H22NO4S+ MolecularWeight: 396.47938

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CS4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CS4

InChI

InChI=1S/C22H21NO4S/c1-26-22(25)16-6-4-15(5-7-16)13-23-8-9-27-21-18(14-23)11-17(12-19(21)24)20-3-2-10-28-20/h2-7,10-12,24H,8-9,13-14H2,1H3/p+1