unneeded stereochemical descriptor

User 870ab5b546

23-11-2014 00:42:06

MarvinSketch names this compound:


<?xml version="1.0" encoding="UTF-8"?>
<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com/marvin/schema/mrvSchema_14_10_13.xsd" version="ChemAxon file format v14.10.13, generated by v14.11.10.0">
<MDocument>
<MChemicalStruct>
<molecule molID="m1">
<atomArray atomID="a1 a2 a3 a4 a5 a6 a7 a8 a9 a10 a11 a12 a13 a14" elementType="C C C C C C C C C N C C C C" formalCharge="0 0 0 0 0 0 0 0 0 1 0 0 0 0" x2="6.641250640153885 5.307581299105626 5.307581299105626 6.641250640153885 7.974919981202143 7.974919981202143 3.8430430513970295 2.937821854349666 3.842933402282994 3.366998120172407 1.8269981201724068 2.597002031802214 1.3511357027851876 3.842868360819242" y2="1.8287838739655236 1.058766933406483 -0.48126694771159784 -1.2512838882706385 -0.48126694771159784 1.058766933406483 -0.9571237736431026 0.28874888442310276 1.5345888941576042 2.999199971284333 2.999199971284333 5.368964009716228 4.463747411204226 4.463747411204226"/>
<bondArray>
<bond id="b1" atomRefs2="a1 a2" order="2"/>
<bond id="b2" atomRefs2="a3 a4" order="2"/>
<bond id="b3" atomRefs2="a4 a5" order="1"/>
<bond id="b4" atomRefs2="a5 a6" order="2"/>
<bond id="b5" atomRefs2="a1 a6" order="1"/>
<bond id="b6" atomRefs2="a2 a3" order="1"/>
<bond id="b7" atomRefs2="a3 a7" order="1"/>
<bond id="b8" atomRefs2="a7 a8" order="1"/>
<bond id="b9" atomRefs2="a8 a9" order="1"/>
<bond id="b10" atomRefs2="a9 a10" order="2"/>
<bond id="b11" atomRefs2="a10 a11" order="1"/>
<bond id="b12" atomRefs2="a12 a13" order="1"/>
<bond id="b13" atomRefs2="a12 a14" order="1"/>
<bond id="b14" atomRefs2="a13 a11" order="1"/>
<bond id="b15" atomRefs2="a10 a14" order="1"/>
</bondArray>
</molecule>
</MChemicalStruct>
</MDocument>
</cml>

as (1Z)-1-(3-phenylpropylidene)-1λ⁵-pyrrolidin-1-ylium. I don't understand why the 1Z is present, as the double bond is not stereogenic.

ChemAxon e7b9408ca1

25-11-2014 16:45:40

The 1Z in the name is really just a consequence of the fact that Marvin detects the bond as stereogenic. I'll let my colleagues respond about the stereochemistry itself.

ChemAxon e49cf225c6

27-11-2014 08:51:10

Hi,


 


I'm sorry for the late reply. This is definitely a bug. We'll fix it soon, thank you for reporting.

ChemAxon d26931946c

12-02-2015 17:10:13

Hi Bob,


 


This issue was fixed in release 15.2.2. I'm sorry for the late notification.


BRs


Peter