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

Systemtic Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-oxidanylbutoxy)-2-phenyl-2-(1H-pyrrol-2-yl)ethanoate Openeye Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-hydroxybutoxy)-2-phenyl-2-(1H-pyrrol-2-yl)acetate CAS Name: 2-(4-hydroxybutoxy)-2-phenyl-2-(1H-pyrrol-2-yl)acetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester IUPAC Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-hydroxybutoxy)-2-phenyl-2-(1H-pyrrol-2-yl)acetate Traditional Name: 2-(4-hydroxybutoxy)-2-phenyl-2-(1H-pyrrol-2-yl)acetic acid (1,1-dimethylpyrrolidin-1-ium-3-yl) ester Formula: C22H31N2O4+ MolecularWeight: 387.49254

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CN3)OCCCCO)C

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CN3)OCCCCO)C

InChI

InChI=1S/C22H31N2O4/c1-24(2)14-12-19(17-24)28-21(26)22(20-11-8-13-23-20,27-16-7-6-15-25)18-9-4-3-5-10-18/h3-5,8-11,13,19,23,25H,6-7,12,14-17H2,1-2H3/q+1