Dumb Question

User 1ce213bd74

19-08-2010 19:05:36

I apologize from the start for being in a bit over my head here.  Could anyone tell me, or better yet, attach an rxn file, for a simple precipitation formation reaction (on an amine)?  E.g., Base to HCl, Base to Acetate, Base to Sulfate, Base to Tartarate, etc.  I know it must be the simplest thing, but I can't seem to figure out how to represent this most simplest of reactions in rxn format because the salt fragment doesn't directly bond to the molecule...  Needless to say, I have no idea what I am talking about, but perhaps one of you do...

ChemAxon d76e6e95eb

19-08-2010 19:35:32

I am afraid, that you overvalue us.


However, if you upload one or more sample images illustrating the reaction, it might help me to understand the case, and then I will try to create a generic reaction scheme.  

User 1ce213bd74

20-08-2010 13:26:21

Here are two examples of what I am talking about...  I know the reactions aren't written correctly, and that is why I'm even asking in the first place...  I'm trying to set up a batch in pp where I could take a set of molecules and get the Hydrochloride, Acetate, Citrate, Tartarate, Sulfate, and Fumarate salt form of each.



ChemAxon d76e6e95eb

20-08-2010 17:21:27

You probably need to create these compounds (in SMILES)


COC1=CC(CCN)=CC(OC)=C1OC.Cl


CCC(N)CC1=CNC2=CC=CC=C12.CC(O)=O


Well, I know, it is quick and dirty, but maybe the simplest solution would be a text editor. You can
convert all of the compounds to SMILES and then just append the
counterions separated by periods ".".


I would use a spreadsheet copying the SMILES strings of the main compounds to the first column and then the SMILES strings of the corresponding counterions to the second one. Then I would save it to a tab separated file and finally replace all tabs with periods. What do you think?