ethanedioate; [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate

Systemtic Name: ethanedioate; [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: oxalate; [1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester; oxalate IUPAC Name: oxalate; [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate Traditional Name: 2-hydroxy-2,2-bis(2-thienyl)acetic acid [1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] ester; oxalate Formula: C54H60N2O12S4 MolecularWeight: 1057.3204

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C26H30NO4S2.C2H2O4/c2*28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;3-1(4)2(5)6/h2*1-5,7-10,17-18,20,22,29H,6,11-16,19H2;(H,3,4)(H,5,6)/q2*+1;/p-2