(6S)-4-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-4-ium-2-one

Systemtic Name: (6S)-4-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-4-ium-2-one Openeye Name: (6S)-6-benzyloxy-4-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl]-1-isobutyl-1,4-diazepan-4-ium-2-one CAS Name: (6S)-4-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-4-ium-2-one IUPAC Name: (6S)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-4-ium-2-one Traditional Name: (6S)-6-benzoxy-1-isobutyl-4-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)methyl]-1,4-diazepan-4-ium-2-one Formula: C28H37N4O3+ MolecularWeight: 477.61838

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C[NH+]3CC(CN(C(=O)C3)CC(C)C)OCC4=CC=CC=C4

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C[NH+]3C[C@H](CN(C(=O)C3)CC(C)C)OCC4=CC=CC=C4

InChI

InChI=1S/C28H36N4O3/c1-21(2)15-31-17-25(35-20-23-11-7-5-8-12-23)16-30(19-27(31)33)18-26-22(3)29(4)32(28(26)34)24-13-9-6-10-14-24/h5-14,21,25H,15-20H2,1-4H3/p+1/t25-/m1/s1