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

Systemtic Name: 4-[[4-(2-methylphenyl)phenyl]methyl]-7-pyridin-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[[4-(o-tolyl)phenyl]methyl]-7-(2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[[4-(2-methylphenyl)phenyl]methyl]-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[[4-(2-methylphenyl)phenyl]methyl]-7-pyridin-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-[4-(o-tolyl)benzyl]-7-(2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C28H27N2O2+ MolecularWeight: 423.52618

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=CC=C(C=C2)C[NH+]3CCOC4=C(C3)C=C(C=C4O)C5=CC=CC=N5

Isomeric SMILES

CC1=CC=CC=C1C2=CC=C(C=C2)C[NH+]3CCOC4=C(C3)C=C(C=C4O)C5=CC=CC=N5

InChI

InChI=1S/C28H26N2O2/c1-20-6-2-3-7-25(20)22-11-9-21(10-12-22)18-30-14-15-32-28-24(19-30)16-23(17-27(28)31)26-8-4-5-13-29-26/h2-13,16-17,31H,14-15,18-19H2,1H3/p+1