hydrogen sulfate; (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate

Systemtic Name: hydrogen sulfate; (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate Openeye Name: hydrogen sulfate; (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate CAS Name: hydrogen sulfate; 3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester IUPAC Name: hydrogen sulfate; (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate Traditional Name: 3-hydroxy-2-phenyl-propionic acid (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bisulfate Formula: C17H25NO7S MolecularWeight: 387.4479

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)