4-[(4-ethylphenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 4-[(4-ethylphenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-[(4-ethylphenyl)methyl]-9-methoxy-7-(6-methoxy-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-[(4-ethylphenyl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-[(4-ethylphenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(4-ethylbenzyl)-9-methoxy-7-(6-methoxy-2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C25H29N2O3+ MolecularWeight: 405.50936

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=NC(=CC=C4)OC

Isomeric SMILES

CCC1=CC=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=NC(=CC=C4)OC

InChI

InChI=1S/C25H28N2O3/c1-4-18-8-10-19(11-9-18)16-27-12-13-30-25-21(17-27)14-20(15-23(25)28-2)22-6-5-7-24(26-22)29-3/h5-11,14-15H,4,12-13,16-17H2,1-3H3/p+1