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Which structure is correct according to its name?

  1. Sep 2, 2009 #1

    cli

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    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): [Broken]

    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!
     
    Last edited by a moderator: May 4, 2017
  2. jcsd
  3. Sep 5, 2009 #2

    chemisttree

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    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)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.
     
  4. Sep 8, 2009 #3

    cli

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    Hi,

    Thank you very much for your help!

    I couldn't retrieve the structure for (CC(CC)CCCC)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.
     
  5. Sep 9, 2009 #4

    chemisttree

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    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
     
    Last edited: Sep 9, 2009
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