ISDA: 1YIL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MM2

IUPAC Name: 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1

InChI: InChI=1S/C28H54N8/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

InChI Key: YIQPUIGJQJDJOS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H54 Cu2 N8

Molecular weight: 629.874

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 6

Rotatable Bonds: 4

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor

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

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