ethyl 5-[1-[(3,4-dimethoxy-2-oxidanyl-phenyl)methyl]piperazin-1-ium-1-yl]-2-ethyl-pentanoate

Systemtic Name: ethyl 5-[1-[(3,4-dimethoxy-2-oxidanyl-phenyl)methyl]piperazin-1-ium-1-yl]-2-ethyl-pentanoate Openeye Name: ethyl 2-ethyl-5-[1-[(2-hydroxy-3,4-dimethoxy-phenyl)methyl]piperazin-1-ium-1-yl]pentanoate CAS Name: 2-ethyl-5-[1-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]-1-piperazin-1-iumyl]pentanoic acid ethyl ester IUPAC Name: ethyl 2-ethyl-5-[1-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-ium-1-yl]pentanoate Traditional Name: 2-ethyl-5-[1-(2-hydroxy-3,4-dimethoxy-benzyl)piperazin-1-ium-1-yl]valeric acid ethyl ester Formula: C22H37N2O5+ MolecularWeight: 409.53958

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCC[N+]1(CCNCC1)CC2=C(C(=C(C=C2)OC)OC)O)C(=O)OCC

Isomeric SMILES

CCC(CCC[N+]1(CCNCC1)CC2=C(C(=C(C=C2)OC)OC)O)C(=O)OCC

InChI

InChI=1S/C22H36N2O5/c1-5-17(22(26)29-6-2)8-7-13-24(14-11-23-12-15-24)16-18-9-10-19(27-3)21(28-4)20(18)25/h9-10,17,23H,5-8,11-16H2,1-4H3/p+1