ISDA: 6RO3

Structural Complex

Chemical ID: RRE

IUPAC Name: fac-tricarbonyl-triaqua rhenium(I)

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C3 H6 O6 Re

Molecular weight: 324.283

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(OC-6-22)-triaquatris(carbonyl-kappaC)rhenium(4+)
OpenEye OEToolkits	3.1.0.0	tris($l^{3}-oxidanyl)-tris(oxidaniumylidynemethyl)rhenium(1+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O+]#C[Re+]([OH2])([OH2])([OH2])(C#[O+])C#[O+]
InChI	InChI	1.06	InChI=1S/3CO.3H2O.Re/c31-2;;;;/h;;;31H2;/q3*+1;;;;+1
InChIKey	InChI	1.06	ACLRBVSPDNXGBV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O.O.O.[O+]#C[Re+](C#[O+])C#[O+]
SMILES	CACTVS	3.385	O.O.O.[O+]#C[Re+](C#[O+])C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C(#[O+])[Re+](C#[O+])(C#[O+])([OH2])([OH2])[OH2]
SMILES	OpenEye OEToolkits	3.1.0.0	C(#[O+])[Re+](C#[O+])(C#[O+])([OH2])([OH2])[OH2]