(2S)-4-[(3-ethoxy-4-methoxy-phenyl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: (2S)-4-[(3-ethoxy-4-methoxy-phenyl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-4-[(3-ethoxy-4-methoxy-phenyl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-4-(3-ethoxy-4-methoxy-benzyl)-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C21H28NO4+ MolecularWeight: 358.45132

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CC(OC3=C(C2)C=CC(=C3)OC)C)OC

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2C[C@@H](OC3=C(C2)C=CC(=C3)OC)C)OC

InChI

InChI=1S/C21H27NO4/c1-5-25-21-10-16(6-9-19(21)24-4)13-22-12-15(2)26-20-11-18(23-3)8-7-17(20)14-22/h6-11,15H,5,12-14H2,1-4H3/p+1/t15-/m0/s1