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

Systemtic Name: [8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate Openeye Name: [8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate CAS Name: 3-hydroxy-2-phenylpropanoic acid [8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] ester IUPAC Name: [8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate Traditional Name: 3-hydroxy-2-phenyl-propionic acid [8-(4-amylbenzyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester Formula: C29H40NO3+ MolecularWeight: 450.6328

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C

InChI

InChI=1S/C29H40NO3/c1-3-4-6-9-22-12-14-23(15-13-22)20-30(2)25-16-17-26(30)19-27(18-25)33-29(32)28(21-31)24-10-7-5-8-11-24/h5,7-8,10-15,25-28,31H,3-4,6,9,16-21H2,1-2H3/q+1