4-(2-ethylbutyl)-7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 4-(2-ethylbutyl)-7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-(2-ethylbutyl)-7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-(2-ethylbutyl)-7-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-(2-ethylbutyl)-7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(2-ethylbutyl)-7-[(4-pyridin-1-ium-2-ylpiperazino)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C25H38N4O+2 MolecularWeight: 410.59542

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C[NH+]1CCOC2=C(C1)C=C(C=C2)CN3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCC(CC)C[NH+]1CCOC2=C(C1)C=C(C=C2)CN3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C25H36N4O/c1-3-21(4-2)18-28-15-16-30-24-9-8-22(17-23(24)20-28)19-27-11-13-29(14-12-27)25-7-5-6-10-26-25/h5-10,17,21H,3-4,11-16,18-20H2,1-2H3/p+2