ISDA: 4KGC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HRU

IUPAC Name: chlorido(ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H22 Cl N2 Ru

Molecular weight: 330.839

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	chlorido(ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C12=[CH]3[CH]4=C5(C)[CH]6=[CH]1[Ru]143652(Cl)[NH2]CC[NH2]1
InChI	InChI	1.06	InChI=1S/C10H14.C2H8N2.ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10;3-1-2-4;;/h4-8H,1-3H3;1-4H2;1H;/q;;;+1/p-1
InChIKey	InChI	1.06	WIPIOIHPNLTMOI-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	CC(C)C1=CC=C(C)C=C1.NCCN.Cl[Ru]
SMILES	CACTVS	3.385	CC(C)C1=CC=C(C)C=C1.NCCN.Cl[Ru]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)C12=[CH]3[Ru]14567([CH]2=[CH]4C5(=[CH]63)C)([NH2]CC[NH2]7)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C12=[CH]3[Ru]14567([CH]2=[CH]4C5(=[CH]63)C)([NH2]CC[NH2]7)Cl