ISDA: 8C3B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: T9L

IUPAC Name: (1,3-dimethylimidazol-2-yl)-tetrakis($l^{3}-oxidanyl)ruthenium

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [C-2]1NC=CN1

InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2,4-5H/q-2

InChI Key: AAKWBHIRWAABIT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H16 N2 O4 Ru

Molecular weight: 269.262

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	(1,3-dimethylimidazol-2-yl)-tetrakis($l^{3}-oxidanyl)ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C5H9N2.4H2O.Ru/c1-6-3-4-7(2)5-6;;;;;/h3-5H,1-2H3;4*1H2;
InChIKey	InChI	1.06	LCDZMQPBHVTBPT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O.O.O.O.[Ru].CN1CN(C)C=C1
SMILES	CACTVS	3.385	O.O.O.O.[Ru].CN1CN(C)C=C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1C=CN([C]1[Ru]([OH2])([OH2])([OH2])[OH2])C
SMILES	OpenEye OEToolkits	3.1.0.0	CN1C=CN([C]1[Ru]([OH2])([OH2])([OH2])[OH2])C