NNE

N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}

Created:	2016-08-19
Last modified:	2017-11-08

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1 entries where NNE is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	0
Bond Count	75
Aromatic Bond Count	12

2D diagram of NNE

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Chemical Component Summary
Name	N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}
Systematic Name (OpenEye OEToolkits)	2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]-~{N}-[4-[2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]ethanoylamino]butyl]ethanamide
Formula	C₃₀ H₃₂ Cl₄ N₂ O₆
Molecular Weight	658.397
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=C(/C(c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(COc2ccc(c(c2Cl)Cl)C(=O)/C(CC)=C)=O)=O)CC
SMILES	CACTVS	3.385	CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl
SMILES	OpenEye OEToolkits	2.0.5	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(=O)COc2ccc(c(c2Cl)Cl)C(=O)C(=C)CC
Canonical SMILES	CACTVS	3.385	CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl
Canonical SMILES	OpenEye OEToolkits	2.0.5	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(=O)COc2ccc(c(c2Cl)Cl)C(=O)C(=C)CC
InChI	InChI	1.03	InChI=1S/C30H32Cl4N2O6/c1-5-17(3)29(39)19-9-11-21(27(33)25(19)31)41-15-23(37)35-13-7-8-14-36-24(38)16-42-22-12-10-20(26(32)28(22)34)30(40)18(4)6-2/h9-12H,3-8,13-16H2,1-2H3,(H,35,37)(H,36,38)
InChIKey	InChI	1.03	DJUYDJABFNZJNL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	77845274

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