(2S)-2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: (2S)-2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-2-butyl-4-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-2-butyl-4-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C22H27N4O+ MolecularWeight: 363.47598

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C[NH+](CC2=CC=CC=C2O1)CC3=CC=CN3C4=NC=CC=N4

Isomeric SMILES

CCCC[C@H]1C[NH+](CC2=CC=CC=C2O1)CC3=CC=CN3C4=NC=CC=N4

InChI

InChI=1S/C22H26N4O/c1-2-3-10-20-17-25(15-18-8-4-5-11-21(18)27-20)16-19-9-6-14-26(19)22-23-12-7-13-24-22/h4-9,11-14,20H,2-3,10,15-17H2,1H3/p+1/t20-/m0/s1