butanedioic acid; [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate

Systemtic Name: butanedioic acid; [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate Openeye Name: [(1R,5R)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate; succinic acid CAS Name: butanedioic acid; 3-hydroxy-2-phenylpropanoic acid [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester IUPAC Name: butanedioic acid; [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate Traditional Name: 3-hydroxy-2-phenyl-propionic acid [(1R,5R)-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester; succinic acid Formula: C24H36NO7+ MolecularWeight: 450.54514

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.C(CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.C(CC(=O)O)C(=O)O

InChI

InChI=1S/C20H30NO3.C4H6O4/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-8,14,16-19,22H,9-13H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q+1;/t16-,17-,18?,19?,21?;/m1./s1