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

Systemtic Name: (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate sulfate hydrate Openeye Name: (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate sulfate hydrate CAS Name: 3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester sulfate hydrate IUPAC Name: (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate sulfate hydrate Traditional Name: 3-hydroxy-2-phenyl-propionic acid (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester sulfate hydrate Formula: C34H50N2O11S MolecularWeight: 694.8326

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2