Structural Complex
Chemical ID: RJU
IUPAC Name: Mn-Mo(6)-N(2)-O(24)-C(8) cluster
Formal Charge: ?
Type: non-polymer
Physiochemical Descriptor:
Formula: C8 H16 Mn Mo6 N2 O24
Molecular weight: 1154.790
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 1,1,3,3,15,15,17,17,19,19,21,21-dodecakis(oxidanylidene)-2,4$l^{4},8$l^{4},10$l^{4},14$l^{4},16,18,20,22,23$l^{4},25$l^{4},27-dodecaoxa-9$l^{6}-mangana-1$l^{8},3$l^{8},15$l^{8},17$l^{8},19$l^{8},21$l^{8}-hexamolybdahexadecacyclo[10.10.2.2^{6,15}.1^{3,15}.0^{1,4}.0^{3,14}.0^{4,9}.0^{8,19}.0^{8,21}.0^{9,14}.0^{9,23}.0^{10,17}.0^{10,19}.0^{21,23}.0^{9,25}.0^{17,25}]heptacosane-6,12-diamine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/2C4H8NO3.Mn.6Mo.18O/c2*5-4(1-6,2-7)3-8;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1-3,5H2;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+6;;;;;;;;;;;;;;12*-1
InChIKey InChI 1.06 PCXYAXRCDFMDHK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
SMILES CACTVS 3.385 NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1C2(C[O+2]34[Mn]5678[O+2]19[Mo]1%10([O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]3(O4)(O1)([O-])[O-])([O-])[O-])([O-])[O-])N)([O-])[O-])([O-])[O-])([O-])[O-])N
SMILES OpenEye OEToolkits 3.1.0.0 C1C2(C[O+2]34[Mn]5678[O+2]19[Mo]1%10([O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]3(O4)(O1)([O-])[O-])([O-])[O-])([O-])[O-])N)([O-])[O-])([O-])[O-])([O-])[O-])N
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