copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate

C13H24ClCuN3O10P2 — CID 139146646

IUPACcopper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate
SMILESO.O.O.[Cl-].[Cu+2].[NH3+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C3H11NO7P2.ClH.Cu.3H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;4-2-1-3(5,12(6,7)8)13(9,10)11;;;;;/h1-8H;5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);1H;;3*1H2/q;;;+2;;;/p-2
InChIKeyOUDBIFLEPOJORP-UHFFFAOYSA-L
MW543.29 g/mol
LogP-6.97
Rot. Bonds5

About copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate

copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate (PubChem CID 139146646) has the molecular formula C13H24ClCuN3O10P2 and a molecular weight of 543.29 g/mol. Its IUPAC name is copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate.

Molecular Properties

Compound Namecopper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate
PubChem CID139146646
Molecular FormulaC13H24ClCuN3O10P2
Molecular Weight543.29 g/mol
Exact Mass541.99
IUPAC Namecopper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate
SMILESO.O.O.[Cl-].[Cu+2].[NH3+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C3H11NO7P2.ClH.Cu.3H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;4-2-1-3(5,12(6,7)8)13(9,10)11;;;;;/h1-8H;5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);1H;;3*1H2/q;;;+2;;;/p-2
InChIKeyOUDBIFLEPOJORP-UHFFFAOYSA-L
XLogP-6.97
TPSA288.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.29
LogP ≤ 5-6.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate?
The IUPAC name of copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate (CID 139146646) is copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate.
What is the SMILES notation for copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate?
The canonical SMILES for copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate is O.O.O.[Cl-].[Cu+2].[NH3+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate?
The InChIKey is OUDBIFLEPOJORP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2.C3H11NO7P2.ClH.Cu.3H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;4-2-1-3(5,12(6,7)8)13(9,10)11;;;;;/h1-8H;5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);1H;;3*1H2/q;;;+2;;;/p-2.
What are the key properties of copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate?
copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate has a molecular weight of 543.29 g/mol, XLogP of -6.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;[3-azaniumyl-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;2-pyridin-2-ylpyridine;chloride;trihydrate is sourced from PubChem (CID 139146646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).