1-azoniabicyclo[2.2.2]octan-1-amine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 1-azoniabicyclo[2.2.2]octan-1-amine; 2,4,6-trimethylbenzenesulfonate Openeye Name: quinuclidin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate CAS Name: 1-azoniabicyclo[2.2.2]octan-1-amine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 1-azoniabicyclo[2.2.2]octan-1-amine; 2,4,6-trimethylbenzenesulfonate Traditional Name: quinuclidin-1-ium-1-ylamine; 2,4,6-trimethylbesylate Formula: C16H26N2O3S MolecularWeight: 326.45424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1C[N+]2(CCC1CC2)N

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1C[N+]2(CCC1CC2)N

InChI

InChI=1S/C9H12O3S.C7H15N2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-9-4-1-7(2-5-9)3-6-9/h4-5H,1-3H3,(H,10,11,12);7H,1-6,8H2/q;+1/p-1