(6S)-1-(2-methylpropyl)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenylmethoxy-1,4-diazepan-4-ium-2-one

Systemtic Name: (6S)-1-(2-methylpropyl)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenylmethoxy-1,4-diazepan-4-ium-2-one Openeye Name: (6S)-6-benzyloxy-1-isobutyl-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-4-ium-2-one CAS Name: (6S)-1-(2-methylpropyl)-4-[(1-methyl-4-pyrazolyl)methyl]-6-phenylmethoxy-1,4-diazepan-4-ium-2-one IUPAC Name: (6S)-1-(2-methylpropyl)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenylmethoxy-1,4-diazepan-4-ium-2-one Traditional Name: (6S)-6-benzoxy-1-isobutyl-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-4-ium-2-one Formula: C21H31N4O2+ MolecularWeight: 371.49644

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CC(C[NH+](CC1=O)CC2=CN(N=C2)C)OCC3=CC=CC=C3

Isomeric SMILES

CC(C)CN1C[C@@H](C[NH+](CC1=O)CC2=CN(N=C2)C)OCC3=CC=CC=C3

InChI

InChI=1S/C21H30N4O2/c1-17(2)10-25-14-20(27-16-18-7-5-4-6-8-18)13-24(15-21(25)26)12-19-9-22-23(3)11-19/h4-9,11,17,20H,10,12-16H2,1-3H3/p+1/t20-/m1/s1