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

Systemtic Name: 4-[(2,4-dimethoxy-3-methyl-phenyl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(2,4-dimethoxy-3-methyl-phenyl)methyl]-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-(2,4-dimethoxy-3-methyl-benzyl)-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C24H27N2O4+ MolecularWeight: 407.48218

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1OC)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CN=CC=C4)OC

Isomeric SMILES

CC1=C(C=CC(=C1OC)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CN=CC=C4)OC

InChI

InChI=1S/C24H26N2O4/c1-16-22(28-2)7-6-18(23(16)29-3)14-26-9-10-30-24-20(15-26)11-19(12-21(24)27)17-5-4-8-25-13-17/h4-8,11-13,27H,9-10,14-15H2,1-3H3/p+1