Which structure is correct according to its name?

[cli]

HI,

A chemical has a name of Bis(2-ethylhexyl) 1,6-hexan-1,6-diylbiscarbamate, I wonder which structure is correct (sorry it seems like I can only paste smile strings, You can see the structures by depicting them on http://www.daylight.com/daycgi_tutorials/depict.cgi):

1.CCCCC(CC)CC(CCCCCOC(N)=O)(CC(CC)CCCC)OC(N)=O

2.C(OC(C[C@@H](CC)CCCC)(C[C@@H](CC)CCCC)CCCCCOC(=O)N)(=O)N

Thanks a lot!

 

[chemisttree]

I can't follow your link and I definitely can't make out your notation so, I'll try to answer it without referring to your 2 choices.

It is a bis(2-ethylhexyl) carbamate compound. That part structure is a urethane with two ethylhexyl groups attached to the nitrogen of the urethane.

It is also a bis-carbamate, so there are two of these bis(2-ethylhexyl)-substituted urethanes in the compound. They are separated by an n-hexane chain.

Soooo... if I were to attempt your notation, I would say it was:

(CC(CC)CCCC)<sub>2[\sub]NC(=O)O(CCCCCC)OC(=O)N(CC(CC)CCCC)2[\sub]

which isn't one of your choices (I think).

Good luck with it.</sub>

 

[cli]

Hi,

Thank you very much for your help!

I couldn't retrieve the structure for (CC(CC)CCCC)<sub>2[\sub]NC(=O)O(CCCCCC)OC(=O)N(CC(CC)CCCC)2[\sub], is this a smile string? Could you please let me know how I can get the structure?

I kind of understand what you mean, just want to double check with the structure to make sure my understanding is correct.</sub>

 

[chemisttree]

It isn't a smile string. It is my attempt to copy what I believed to be your nomenclature.

Note: Where you see "(CC(CC)CCCC)₂NC(C=O)..." you should replace with "(CC(CC)CCCC)2NC(C=O)..."


edit: Hmmmm... now the subscript is working!

Here's the SMILES code:

CCCCC(CC)CN(CC(CC)CCCC)C(=O)OCCCCCCOC(=O)N(CC(CC)CCCC)CC(CC)CCCC