(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-oxidanylbutoxy)-2,2-dithiophen-2-yl-ethanoate bromide

Systemtic Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-oxidanylbutoxy)-2,2-dithiophen-2-yl-ethanoate bromide Openeye Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-hydroxybutoxy)-2,2-bis(2-thienyl)acetate bromide CAS Name: 2-(4-hydroxybutoxy)-2,2-dithiophen-2-ylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester bromide IUPAC Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-hydroxybutoxy)-2,2-dithiophen-2-ylacetate bromide Traditional Name: 2-(4-hydroxybutoxy)-2,2-bis(2-thienyl)acetic acid (1,1-dimethylpyrrolidin-1-ium-3-yl) ester bromide Formula: C20H28BrNO4S2 MolecularWeight: 490.47462

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)OCCCCO)C.[Br-]

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)OCCCCO)C.[Br-]

InChI

InChI=1S/C20H28NO4S2.BrH/c1-21(2)10-9-16(15-21)25-19(23)20(17-7-5-13-26-17,18-8-6-14-27-18)24-12-4-3-11-22;/h5-8,13-14,16,22H,3-4,9-12,15H2,1-2H3;1H/q+1;/p-1