MM5

Summary

Name:	1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II)
Synonyms:	NICKEL(II)XYLYLBICYCLAM
Formula:	C28 H48 N8 Ni2
Formal charge:	0
Formula weight:	614.121 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/C28H48N8.2Ni/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;;/h5-8H,1-4,9-26H2;;/q-6;2*+3
InChIKey	InChI	1.06	XVYSAVBBVPTNSF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(CCN2CCCN3CCN(C1)[Ni]23)Cc4ccc(CN5CCCN6CCN7CCCN(CC5)[Ni]67)cc4
SMILES	CACTVS	3.385	C1CN(CCN2CCCN3CCN(C1)[Ni]23)Cc4ccc(CN5CCCN6CCN7CCCN(CC5)[Ni]67)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C[N]23CCCN4[Ni]25N(CCCN5CC3)CC4)C[N]67CCCN8[Ni]69N(CCCN9CC7)CC8
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C[N]23CCCN4[Ni]25N(CCCN5CC3)CC4)C[N]67CCCN8[Ni]69N(CCCN9CC7)CC8