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

Systemtic Name: 4-(3-phenylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-(3-phenylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-(3-phenylpropyl)-7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-(3-phenylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(3-phenylpropyl)-7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C27H35N5O+2 MolecularWeight: 445.5997

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCC[NH+](C3)CCCC4=CC=CC=C4)C5=NC=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCC[NH+](C3)CCCC4=CC=CC=C4)C5=NC=CC=N5

InChI

InChI=1S/C27H33N5O/c1-2-6-23(7-3-1)8-4-13-30-18-19-33-26-10-9-24(20-25(26)22-30)21-31-14-16-32(17-15-31)27-28-11-5-12-29-27/h1-3,5-7,9-12,20H,4,8,13-19,21-22H2/p+2