4-butyl-5-oxidanylidene-1,2-diphenyl-pyrazol-3-olate; dimethyl-(2-methyl-3,4-diphenyl-3-propanoyloxy-butyl)azanium

Systemtic Name: 4-butyl-5-oxidanylidene-1,2-diphenyl-pyrazol-3-olate; dimethyl-(2-methyl-3,4-diphenyl-3-propanoyloxy-butyl)azanium Openeye Name: 4-butyl-5-oxo-1,2-diphenyl-pyrazol-3-olate; dimethyl-(2-methyl-3,4-diphenyl-3-propanoyloxy-butyl)ammonium CAS Name: 4-butyl-5-oxo-1,2-diphenyl-3-pyrazololate; dimethyl-[2-methyl-3-(1-oxopropoxy)-3,4-diphenylbutyl]ammonium IUPAC Name: 4-butyl-5-oxo-1,2-diphenylpyrazol-3-olate; dimethyl-(2-methyl-3,4-diphenyl-3-propanoyloxybutyl)azanium Traditional Name: 4-butyl-5-keto-1,2-diphenyl-3-pyrazolin-3-olate; dimethyl-(2-methyl-3,4-diphenyl-3-propionyloxy-butyl)ammonium Formula: C41H49N3O4 MolecularWeight: 647.84546

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C

Isomeric SMILES

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)C[NH+](C)C

InChI

InChI=1S/C22H29NO2.C19H20N2O2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h6-15,18H,5,16-17H2,1-4H3;4-13,22H,2-3,14H2,1H3