ISDA: 2H9K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MM6

IUPAC Name: NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1C[N-]CC[N-]CCC[N-]CC[N-]C1

InChI: InChI=1S/C10H20N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h1-10H2/q-4

InChI Key: WHIFTCMHZJQKED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H20 N4 Ni

Molecular weight: 254.986

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	[1,4,8,11-tetraazacyclotetradecanato(4-)-kappa~4~N~1~,N~4~,N~8~,N~11~]nickel

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N12CCCN3CCN4CCCN(CC1)[Ni]234
SMILES_CANONICAL	CACTVS	3.341	C1CN2CCN3CCCN4CCN(C1)[Ni]234
SMILES	CACTVS	3.341	C1CN2CCN3CCCN4CCN(C1)[Ni]234
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C1CN2CCN3[Ni]24N(C1)CCN4CCC3
SMILES	OpenEye OEToolkits	1.5.0	C1CN2CCN3[Ni]24N(C1)CCN4CCC3
InChI	InChI	1.03	InChI=1S/C10H20N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h1-10H2;/q-4;+4
InChIKey	InChI	1.03	XLYQNYHYULIGED-UHFFFAOYSA-N