sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one)

C20H14CoN10NaO10S2+ — CID 159098948

About sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one)

sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one) (PubChem CID 159098948) has the molecular formula C20H14CoN10NaO10S2+ and a molecular weight of 700.45 g/mol. Its IUPAC name is sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one).

Molecular Properties

• Compound Name: sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one)
• PubChem CID: 159098948
• Molecular Formula: C20H14CoN10NaO10S2+
• Molecular Weight: 700.45 g/mol
• Exact Mass: 699.96
• IUPAC Name: sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one)
• SMILES: O=c1[nH]c(=S)[nH]c(O)c1/N=N\c1ccc([N+](=O)[O-])cc1O.O=c1[nH]c(=S)[nH]c(O)c1/N=N\c1ccc([N+](=O)[O-])cc1O.[Co].[Na+]
• InChI: InChI=1S/2C10H7N5O5S.Co.Na/c2*16-6-3-4(15(19)20)1-2-5(6)13-14-7-8(17)11-10(21)12-9(7)18;;/h2*1-3,16H,(H3,11,12,17,18,21);;/q;;;+1/b2*14-13-
• InChIKey: WCOMNQXXARJOAL-OMJGMGMFSA-N
• XLogP: 1.34
• TPSA: 313.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.45
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one)?

The IUPAC name of sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one) (CID 159098948) is sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one).

What is the SMILES notation for sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one)?

The canonical SMILES for sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one) is O=c1[nH]c(=S)[nH]c(O)c1/N=N\c1ccc([N+](=O)[O-])cc1O.O=c1[nH]c(=S)[nH]c(O)c1/N=N\c1ccc([N+](=O)[O-])cc1O.[Co].[Na+].

What is the InChIKey of sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one)?

The InChIKey is WCOMNQXXARJOAL-OMJGMGMFSA-N. The full InChI is InChI=1S/2C10H7N5O5S.Co.Na/c2*16-6-3-4(15(19)20)1-2-5(6)13-14-7-8(17)11-10(21)12-9(7)18;;/h2*1-3,16H,(H3,11,12,17,18,21);;/q;;;+1/b2*14-13-;;.

What are the key properties of sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one)?

sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one) has a molecular weight of 700.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;cobalt;bis(6-hydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one) is sourced from PubChem (CID 159098948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).