(2S,3S)-2-(4-phenethylpiperazin-4-ium-1-yl)carbonylbicyclo[2.2.2]octane-3-carboxylate

Systemtic Name: (2S,3S)-2-(4-phenethylpiperazin-4-ium-1-yl)carbonylbicyclo[2.2.2]octane-3-carboxylate Openeye Name: (2S,3S)-2-(4-phenethylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.2]octane-3-carboxylate CAS Name: (2S,3S)-2-[oxo-(4-phenethyl-1-piperazin-4-iumyl)methyl]-3-bicyclo[2.2.2]octanecarboxylate IUPAC Name: (2S,3S)-2-(4-phenethylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.2]octane-3-carboxylate Traditional Name: (2S,3S)-2-(4-phenethylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.2]octane-3-carboxylate Formula: C22H30N2O3 MolecularWeight: 370.4852

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2CCC1C(C2C(=O)[O-])C(=O)N3CC[NH+](CC3)CCC4=CC=CC=C4

Isomeric SMILES

C1CC2CCC1[C@@H]([C@H]2C(=O)[O-])C(=O)N3CC[NH+](CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C22H30N2O3/c25-21(19-17-6-8-18(9-7-17)20(19)22(26)27)24-14-12-23(13-15-24)11-10-16-4-2-1-3-5-16/h1-5,17-20H,6-15H2,(H,26,27)/t17?,18?,19-,20-/m0/s1