ISDA: 5JVX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6O0

IUPAC Name: (1-butyl-3-methyl-imidazol-2-yl)-chloranyl-gold

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: C8 H14 Au Cl N2

Molecular weight: 370.630

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(2R)-1-butyl-3-methyl-2,3-dihydro-1H-imidazol-2-yl]chloridogold
OpenEye OEToolkits	3.1.0.0	(1-butyl-3-methyl-imidazol-2-yl)-chloranyl-gold

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCCCN1C=CN(C)C1[Au]Cl
InChI	InChI	1.06	InChI=1S/C8H15N2.Au.ClH/c1-3-4-5-10-7-6-9(2)8-10;;/h6-8H,3-5H2,1-2H3;;1H/q;+1;/p-1
InChIKey	InChI	1.06	DGCBHPSRVKFIJE-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	CCCCN1CN(C)C=C1.Cl[Au]
SMILES	CACTVS	3.385	CCCCN1CN(C)C=C1.Cl[Au]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCN1C=CN([C]1[Au]Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCN1C=CN([C]1[Au]Cl)C