[1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate

Systemtic Name: [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-methyl-1-[6-(4-phenylbutoxy)hexyl]-3-pyrrolidin-1-iumyl] ester IUPAC Name: [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate Traditional Name: 2-hydroxy-2,2-bis(2-thienyl)acetic acid [1-methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] ester Formula: C31H42NO4S2+ MolecularWeight: 556.79948

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O)CCCCCCOCCCCC4=CC=CC=C4

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O)CCCCCCOCCCCC4=CC=CC=C4

InChI

InChI=1S/C31H42NO4S2/c1-32(19-8-2-3-9-21-35-22-10-7-15-26-13-5-4-6-14-26)20-18-27(25-32)36-30(33)31(34,28-16-11-23-37-28)29-17-12-24-38-29/h4-6,11-14,16-17,23-24,27,34H,2-3,7-10,15,18-22,25H2,1H3/q+1