CID 174960241

C8H9Na2NiO11P — CID 174960241

IUPAC—
SMILESCC(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P[O-].[Na+].[Na+].[Ni+2]
InChIInChI=1S/C6H8O7.C2H4O2.2Na.Ni.HO2P/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;;;1-3-2/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;;;(H,1,2)/q;;2*+1;+2;/p-4
InChIKeyFRUZNBLJJYTBSI-UHFFFAOYSA-J
MW416.80 g/mol
LogP-11.60
Rot. Bonds5

About CID 174960241

CID 174960241 (PubChem CID 174960241) has the molecular formula C8H9Na2NiO11P and a molecular weight of 416.80 g/mol.

Molecular Properties

Compound NameCID 174960241
PubChem CID174960241
Molecular FormulaC8H9Na2NiO11P
Molecular Weight416.80 g/mol
Exact Mass415.90
IUPAC Name—
SMILESCC(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P[O-].[Na+].[Na+].[Ni+2]
InChIInChI=1S/C6H8O7.C2H4O2.2Na.Ni.HO2P/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;;;1-3-2/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;;;(H,1,2)/q;;2*+1;+2;/p-4
InChIKeyFRUZNBLJJYTBSI-UHFFFAOYSA-J
XLogP-11.60
TPSA218.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.80
LogP ≤ 5-11.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174960241?
The IUPAC name of CID 174960241 (CID 174960241) is not available.
What is the SMILES notation for CID 174960241?
The canonical SMILES for CID 174960241 is CC(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P[O-].[Na+].[Na+].[Ni+2].
What is the InChIKey of CID 174960241?
The InChIKey is FRUZNBLJJYTBSI-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H8O7.C2H4O2.2Na.Ni.HO2P/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;;;1-3-2/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;;;(H,1,2)/q;;2*+1;+2;/p-4.
What are the key properties of CID 174960241?
CID 174960241 has a molecular weight of 416.80 g/mol, XLogP of -11.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174960241 is sourced from PubChem (CID 174960241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).