ISDA: 8AX0

Structural Complex

Chemical ID: NT3

IUPAC Name: Nitroprusside ion

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C5 Fe N6 O

Molecular weight: 215.938

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(OC-6)-pentakis(cyanido-kappaC)[(nitrilo-kappaN)oxidanium]ferrate(2-)
OpenEye OEToolkits	3.1.0.0	pentakis(azanylidynemethyl)-(oxidaniumylidyne-$l^{4}-azanyl)iron(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N#[C-][Fe+2]([C-]#N)([C-]#N)([C-]#N)([C-]#N)N#[O+]
InChI	InChI	1.06	InChI=1S/5CN.Fe.NO/c51-2;;1-2/q5-1;+2;+1
InChIKey	InChI	1.06	YEESUBCSWGVPCE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[O+]
SMILES	CACTVS	3.385	[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[C-](#N)[Fe+2]([C-]#N)([C-]#N)([C-]#N)([C-]#N)[N]#[O+]
SMILES	OpenEye OEToolkits	3.1.0.0	[C-](#N)[Fe+2]([C-]#N)([C-]#N)([C-]#N)([C-]#N)[N]#[O+]