azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel

C9H26N13Ni2O6- — CID 5259455

IUPACazanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel
SMILESNC(CC(N)=NO)=NO.NC(CC(N)=NO)=NO.NC(CC(N)=NO)=NO.[NH2-].[Ni].[Ni]
InChIInChI=1S/3C3H8N4O2.H2N.2Ni/c3*4-2(6-8)1-3(5)7-9;;;/h3*8-9H,1H2,(H2,4,6)(H2,5,7);1H2;;/q;;;-1;;
InChIKeyPETNJKLFWPUJRE-UHFFFAOYSA-N
MW529.78 g/mol
LogP-2.68
Rot. Bonds6

About azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel

azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel (PubChem CID 5259455) has the molecular formula C9H26N13Ni2O6- and a molecular weight of 529.78 g/mol. Its IUPAC name is azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel.

Molecular Properties

Compound Nameazanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel
PubChem CID5259455
Molecular FormulaC9H26N13Ni2O6-
Molecular Weight529.78 g/mol
Exact Mass528.08
IUPAC Nameazanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel
SMILESNC(CC(N)=NO)=NO.NC(CC(N)=NO)=NO.NC(CC(N)=NO)=NO.[NH2-].[Ni].[Ni]
InChIInChI=1S/3C3H8N4O2.H2N.2Ni/c3*4-2(6-8)1-3(5)7-9;;;/h3*8-9H,1H2,(H2,4,6)(H2,5,7);1H2;;/q;;;-1;;
InChIKeyPETNJKLFWPUJRE-UHFFFAOYSA-N
XLogP-2.68
TPSA385.16 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.78
LogP ≤ 5-2.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel?
The IUPAC name of azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel (CID 5259455) is azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel.
What is the SMILES notation for azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel?
The canonical SMILES for azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel is NC(CC(N)=NO)=NO.NC(CC(N)=NO)=NO.NC(CC(N)=NO)=NO.[NH2-].[Ni].[Ni].
What is the InChIKey of azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel?
The InChIKey is PETNJKLFWPUJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H8N4O2.H2N.2Ni/c3*4-2(6-8)1-3(5)7-9;;;/h3*8-9H,1H2,(H2,4,6)(H2,5,7);1H2;;/q;;;-1;;.
What are the key properties of azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel?
azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel has a molecular weight of 529.78 g/mol, XLogP of -2.68, 6 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel is sourced from PubChem (CID 5259455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).