(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-oxidanylbutoxy)-2-phenyl-2-thiophen-2-yl-ethanoate

Systemtic Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-oxidanylbutoxy)-2-phenyl-2-thiophen-2-yl-ethanoate Openeye Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-hydroxybutoxy)-2-phenyl-2-(2-thienyl)acetate CAS Name: 2-(4-hydroxybutoxy)-2-phenyl-2-thiophen-2-ylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester IUPAC Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-hydroxybutoxy)-2-phenyl-2-thiophen-2-ylacetate Traditional Name: 2-(4-hydroxybutoxy)-2-phenyl-2-(2-thienyl)acetic acid (1,1-dimethylpyrrolidin-1-ium-3-yl) ester Formula: C22H30NO4S+ MolecularWeight: 404.5429

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)OCCCCO)C

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)OCCCCO)C

InChI

InChI=1S/C22H30NO4S/c1-23(2)13-12-19(17-23)27-21(25)22(20-11-8-16-28-20,26-15-7-6-14-24)18-9-4-3-5-10-18/h3-5,8-11,16,19,24H,6-7,12-15,17H2,1-2H3/q+1