[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate bromide

Systemtic Name: [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate bromide Openeye Name: [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate bromide CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [(1R,3R)-1-methyl-1-(3-phenylpropyl)-3-piperidin-1-iumyl] ester bromide IUPAC Name: [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide Traditional Name: 2-hydroxy-2,2-bis(2-thienyl)acetic acid [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] ester bromide Formula: C25H30BrNO3S2 MolecularWeight: 536.5446

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O)CCCC4=CC=CC=C4.[Br-]

Isomeric SMILES

C[N@+]1(CCC[C@H](C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O)CCCC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C25H30NO3S2.BrH/c1-26(15-5-11-20-9-3-2-4-10-20)16-6-12-21(19-26)29-24(27)25(28,22-13-7-17-30-22)23-14-8-18-31-23;/h2-4,7-10,13-14,17-18,21,28H,5-6,11-12,15-16,19H2,1H3;1H/q+1;/p-1/t21-,26-;/m1./s1