[(3S)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenyl-propanoate

Systemtic Name: [(3S)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenyl-propanoate Openeye Name: [(3S)-1-phenethylquinuclidin-1-ium-3-yl] 2-(azepan-1-yl)-2-phenyl-propanoate CAS Name: 2-(1-azepanyl)-2-phenylpropanoic acid [(3S)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3S)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate Traditional Name: 2-(azepan-1-yl)-2-phenyl-propionic acid [(3S)-1-phenethylquinuclidin-1-ium-3-yl] ester Formula: C30H41N2O2+ MolecularWeight: 461.65874

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)(C(=O)OC2C[N+]3(CCC2CC3)CCC4=CC=CC=C4)N5CCCCCC5

Isomeric SMILES

CC(C1=CC=CC=C1)(C(=O)O[C@@H]2C[N+]3(CCC2CC3)CCC4=CC=CC=C4)N5CCCCCC5

InChI

InChI=1S/C30H41N2O2/c1-30(27-14-8-5-9-15-27,31-19-10-2-3-11-20-31)29(33)34-28-24-32(22-17-26(28)18-23-32)21-16-25-12-6-4-7-13-25/h4-9,12-15,26,28H,2-3,10-11,16-24H2,1H3/q+1/t26?,28-,30?,32?/m1/s1