1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol; 2-phenylbutanoate; iodide

Systemtic Name: 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol; 2-phenylbutanoate; iodide Openeye Name: 1-methylquinuclidin-1-ium-3-ol; 2-phenylbutanoate; iodide CAS Name: 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol; 2-phenylbutanoate; iodide IUPAC Name: 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol; 2-phenylbutanoate; iodide Traditional Name: 1-methylquinuclidin-1-ium-3-ol; 2-phenylbutyrate; iodide Formula: C18H27INO3- MolecularWeight: 432.31635

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)C(=O)[O-].C[N+]12CCC(CC1)C(C2)O.[I-]

Isomeric SMILES

CCC(C1=CC=CC=C1)C(=O)[O-].C[N+]12CCC(CC1)C(C2)O.[I-]

InChI

InChI=1S/C10H12O2.C8H16NO.HI/c1-2-9(10(11)12)8-6-4-3-5-7-8;1-9-4-2-7(3-5-9)8(10)6-9;/h3-7,9H,2H2,1H3,(H,11,12);7-8,10H,2-6H2,1H3;1H/q;+1;/p-2