(6S)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-4-ium-2-one

Systemtic Name: (6S)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-4-ium-2-one Openeye Name: (6S)-6-benzyloxy-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-isobutyl-1,4-diazepan-4-ium-2-one CAS Name: (6S)-4-[(1,5-dimethyl-4-pyrazolyl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-4-ium-2-one IUPAC Name: (6S)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-4-ium-2-one Traditional Name: (6S)-6-benzoxy-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-isobutyl-1,4-diazepan-4-ium-2-one Formula: C22H33N4O2+ MolecularWeight: 385.52302

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=NN1C)C[NH+]2CC(CN(C(=O)C2)CC(C)C)OCC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=NN1C)C[NH+]2C[C@H](CN(C(=O)C2)CC(C)C)OCC3=CC=CC=C3

InChI

InChI=1S/C22H32N4O2/c1-17(2)11-26-14-21(28-16-19-8-6-5-7-9-19)13-25(15-22(26)27)12-20-10-23-24(4)18(20)3/h5-10,17,21H,11-16H2,1-4H3/p+1/t21-/m1/s1