[1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-oxidanyl-ethanoate bromide

Systemtic Name: [1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-oxidanyl-ethanoate bromide Openeye Name: [1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(2-furyl)-2-hydroxy-acetate bromide CAS Name: 2-cyclohexyl-2-(2-furanyl)-2-hydroxyacetic acid [1-ethyl-1-[3-(phenylthio)propyl]-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [1-ethyl-1-(3-phenylsulfanylpropyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate bromide Traditional Name: 2-cyclohexyl-2-(2-furyl)-2-hydroxy-acetic acid [1-ethyl-1-[3-(phenylthio)propyl]pyrrolidin-1-ium-3-yl] ester bromide Formula: C27H38BrNO4S MolecularWeight: 552.56392

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(CCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CO3)O)CCCSC4=CC=CC=C4.[Br-]

Isomeric SMILES

CC[N+]1(CCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CO3)O)CCCSC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C27H38NO4S.BrH/c1-2-28(17-10-20-33-24-13-7-4-8-14-24)18-16-23(21-28)32-26(29)27(30,25-15-9-19-31-25)22-11-5-3-6-12-22;/h4,7-9,13-15,19,22-23,30H,2-3,5-6,10-12,16-18,20-21H2,1H3;1H/q+1;/p-1