[8-[(4-tert-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate

Systemtic Name: [8-[(4-tert-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate Openeye Name: [8-[(4-tert-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate CAS Name: 3-hydroxy-2-phenylpropanoic acid [8-[(4-tert-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester IUPAC Name: [8-[(4-tert-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate Traditional Name: 3-hydroxy-2-phenyl-propionic acid [8-(4-tert-butylbenzyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester Formula: C28H38NO3+ MolecularWeight: 436.60622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C

InChI

InChI=1S/C28H38NO3/c1-28(2,3)22-12-10-20(11-13-22)18-29(4)23-14-15-24(29)17-25(16-23)32-27(31)26(19-30)21-8-6-5-7-9-21/h5-13,23-26,30H,14-19H2,1-4H3/q+1