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

Systemtic Name: 4-(2-ethylbutyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-(2-ethylbutyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-(2-ethylbutyl)-7-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-(2-ethylbutyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(2-ethylbutyl)-7-[[4-(2-pyrimidyl)piperazino]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C24H36N5O+ MolecularWeight: 410.57554

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C[NH+]1CCOC2=C(C1)C=C(C=C2)CN3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CCC(CC)C[NH+]1CCOC2=C(C1)C=C(C=C2)CN3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C24H35N5O/c1-3-20(4-2)17-28-14-15-30-23-7-6-21(16-22(23)19-28)18-27-10-12-29(13-11-27)24-25-8-5-9-26-24/h5-9,16,20H,3-4,10-15,17-19H2,1-2H3/p+1