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

Systemtic Name: (2S)-2-butyl-4-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-2-butyl-4-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-2-butyl-4-[(1-ethyl-3-methyl-4-pyrazolyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-2-butyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-2-butyl-4-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C20H30N3O+ MolecularWeight: 328.4717

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C[NH+](CC2=CC=CC=C2O1)CC3=CN(N=C3C)CC

Isomeric SMILES

CCCC[C@H]1C[NH+](CC2=CC=CC=C2O1)CC3=CN(N=C3C)CC

InChI

InChI=1S/C20H29N3O/c1-4-6-10-19-15-22(12-17-9-7-8-11-20(17)24-19)13-18-14-23(5-2)21-16(18)3/h7-9,11,14,19H,4-6,10,12-13,15H2,1-3H3/p+1/t19-/m0/s1