ISDA: 21HO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E2V

IUPAC Name: N-[1,3-bis[(3,5-dimethoxyphenyl)methyl]-2,4,4-tris(oxidanylamino)-1$l^3,3$l^3-dithia-2$l^4,4$l^4-diferracyclobut-2-yl]hydroxylamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C[S@]2[Fe][S@@](Cc3ccccc3)[Fe]2)cc1

InChI: InChI=1S/2C7H7S.2Fe/c2*8-6-7-4-2-1-3-5-7;;/h2*1-5H,6H2;;

InChI Key: LKJDHHSVXSTBRU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H30 Fe2 N4 O8 S2

Molecular weight: 606.273

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 8

Rotatable Bonds: 20

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[1,3-bis[(3,5-dimethoxyphenyl)methyl]-2,4,4-tris(oxidanylamino)-1$l^{3},3$l^{3}-dithia-2$l^{4},4$l^{4}-diferracyclobut-2-yl]hydroxylamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/2C9H11O2S.2Fe.4H2NO/c21-10-8-3-7(6-12)4-9(5-8)11-2;;;41-2/h23-5H,6H2,1-2H3;;;41-2H/q;;2+2;4-1
InChIKey	InChI	1.06	UPUOMZICABMRMP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CS[Fe](NO)NO)cc(OC)c1.COc2cc(CS[Fe](NO)NO)cc(OC)c2
SMILES	CACTVS	3.385	COc1cc(CS[Fe](NO)NO)cc(OC)c1.COc2cc(CS[Fe](NO)NO)cc(OC)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1)OC)C[S]2[Fe]([S]([Fe]2(NO)NO)Cc3cc(cc(c3)OC)OC)(NO)NO
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1)OC)C[S]2[Fe]([S]([Fe]2(NO)NO)Cc3cc(cc(c3)OC)OC)(NO)NO