MM2

Summary

Name:	1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2
Synonyms:	CU-BICYCLAM
Formula:	C28 H54 Cu2 N8
Formal charge:	0
Formula weight:	629.874 Da
Component type:	NON-POLYMER
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H54N8.2Cu/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8,29-34H,1-4,9-26H2;;
InChIKey	InChI	1.06	GHGCMYAFNMSZEX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Cu].[Cu].C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2
SMILES	CACTVS	3.385	[Cu].[Cu].C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C[N]23CCC[NH]4[Cu]25[NH](CCC[NH]5CC3)CC4)C[N]67CCC[NH]8[Cu]69[NH](CCC[NH]9CC7)CC8
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C[N]23CCC[NH]4[Cu]25[NH](CCC[NH]5CC3)CC4)C[N]67CCC[NH]8[Cu]69[NH](CCC[NH]9CC7)CC8