2-[[1-[3-[(4-butyl-2-methyl-phenyl)carbamoylamino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxidanylidene-1,1-diphenyl-ethanolate

Systemtic Name: 2-[[1-[3-[(4-butyl-2-methyl-phenyl)carbamoylamino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxidanylidene-1,1-diphenyl-ethanolate Openeye Name: 2-[1-[3-[(4-butyl-2-methyl-phenyl)carbamoylamino]propyl]quinuclidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenyl-ethanolate CAS Name: 2-[[1-[3-[[(4-butyl-2-methylanilino)-oxomethyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate IUPAC Name: 2-[[1-[3-[(4-butyl-2-methylphenyl)carbamoylamino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate Traditional Name: 2-[1-[3-[(4-butyl-2-methyl-phenyl)carbamoylamino]propyl]quinuclidin-1-ium-3-yl]oxy-2-keto-1,1-diphenyl-ethanolate Formula: C36H45N3O4 MolecularWeight: 583.7602

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=C(C=C1)NC(=O)NCCC[N+]23CCC(CC2)C(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)[O-])C

Isomeric SMILES

CCCCC1=CC(=C(C=C1)NC(=O)NCCC[N+]23CCC(CC2)C(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)[O-])C

InChI

InChI=1S/C36H45N3O4/c1-3-4-12-28-17-18-32(27(2)25-28)38-35(41)37-21-11-22-39-23-19-29(20-24-39)33(26-39)43-34(40)36(42,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-10,13-18,25,29,33H,3-4,11-12,19-24,26H2,1-2H3,(H2,37,38,41)