4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C28H36NO4+ MolecularWeight: 450.58974

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1OC)C2=CC3=C(C(=C2)OC)OCC[NH+](C3)C4C5CC6CC(C5)CC4C6

Isomeric SMILES

COC1=CC=CC(=C1OC)C2=CC3=C(C(=C2)OC)OCC[NH+](C3)C4C5CC6CC(C5)CC4C6

InChI

InChI=1S/C28H35NO4/c1-30-24-6-4-5-23(28(24)32-3)19-14-22-16-29(7-8-33-27(22)25(15-19)31-2)26-20-10-17-9-18(12-20)13-21(26)11-17/h4-6,14-15,17-18,20-21,26H,7-13,16H2,1-3H3/p+1