[1-methyl-1-[3-(3-oxidanylphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate methanoate

Systemtic Name: [1-methyl-1-[3-(3-oxidanylphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate methanoate Openeye Name: [1-[3-(3-hydroxyphenoxy)propyl]-1-methyl-pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate formate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-[3-(3-hydroxyphenoxy)propyl]-1-methyl-3-pyrrolidin-1-iumyl] ester formate IUPAC Name: [1-[3-(3-hydroxyphenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate formate Traditional Name: 2-hydroxy-2,2-bis(2-thienyl)acetic acid [1-[3-(3-hydroxyphenoxy)propyl]-1-methyl-pyrrolidin-1-ium-3-yl] ester formate Formula: C25H29NO7S2 MolecularWeight: 519.63026

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O)CCCOC4=CC=CC(=C4)O.C(=O)[O-]

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O)CCCOC4=CC=CC(=C4)O.C(=O)[O-]

InChI

InChI=1S/C24H27NO5S2.CH2O2/c1-25(11-5-13-29-19-7-2-6-18(26)16-19)12-10-20(17-25)30-23(27)24(28,21-8-3-14-31-21)22-9-4-15-32-22;2-1-3/h2-4,6-9,14-16,20,28H,5,10-13,17H2,1H3;1H,(H,2,3)