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

Systemtic Name: butanedioate; [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: butanedioate; [1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: butanedioate; 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: butanedioate; [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; succinate Formula: C56H64N2O12S4 MolecularWeight: 1085.37356

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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(CC(=O)[O-])C(=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(CC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/2C26H30NO4S2.C4H6O4/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;5-3(6)1-2-4(7)8/h2*1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2