4-[(4-methylsulfanylphenyl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol

Systemtic Name: 4-[(4-methylsulfanylphenyl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(4-methylsulfanylphenyl)methyl]-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[[4-(methylthio)phenyl]methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(4-methylsulfanylphenyl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-[4-(methylthio)benzyl]-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C22H23N2O2S+ MolecularWeight: 379.49522

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CN=CC=C4

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CN=CC=C4

InChI

InChI=1S/C22H22N2O2S/c1-27-20-6-4-16(5-7-20)14-24-9-10-26-22-19(15-24)11-18(12-21(22)25)17-3-2-8-23-13-17/h2-8,11-13,25H,9-10,14-15H2,1H3/p+1