pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid)

C40H22Cl6CoN12Na5O20S4+5 — CID 163360328

About pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid)

pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid) (PubChem CID 163360328) has the molecular formula C40H22Cl6CoN12Na5O20S4+5 and a molecular weight of 1505.55 g/mol. Its IUPAC name is pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid).

Molecular Properties

• Compound Name: pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid)
• PubChem CID: 163360328
• Molecular Formula: C40H22Cl6CoN12Na5O20S4+5
• Molecular Weight: 1505.55 g/mol
• Exact Mass: 1501.69
• IUPAC Name: pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid)
• SMILES: O=[N+]([O-])c1cc(/N=N/c2c(O)c(Nc3nc(Cl)nc(Cl)c3Cl)cc3ccc(S(=O)(=O)O)cc23)c(O)c(S(=O)(=O)O)c1.O=[N+]([O-])c1cc(/N=N/c2c(O)c(Nc3nc(Cl)nc(Cl)c3Cl)cc3ccc(S(=O)(=O)O)cc23)c(O)c(S(=O)(=O)O)c1.[Co].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C20H11Cl3N6O10S2.Co.5Na/c2*21-14-18(22)25-20(23)26-19(14)24-11-3-7-1-2-9(40(34,35)36)6-10(7)15(17(11)31)28-27-12-4-8(29(32)33)5-13(16(12)30)41(37,38)39;;;;;;/h2*1-6,30-31H,(H,24,25,26)(H,34,35,36)(H,37,38,39);;;;;;/q;;;5*+1/b2*28-27+
• InChIKey: NQNFVDRUSMJHFY-IKNCFTKNSA-N
• XLogP: -3.86
• TPSA: 509.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.55
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid)?

The IUPAC name of pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid) (CID 163360328) is pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid).

What is the SMILES notation for pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid)?

The canonical SMILES for pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid) is O=[N+]([O-])c1cc(/N=N/c2c(O)c(Nc3nc(Cl)nc(Cl)c3Cl)cc3ccc(S(=O)(=O)O)cc23)c(O)c(S(=O)(=O)O)c1.O=[N+]([O-])c1cc(/N=N/c2c(O)c(Nc3nc(Cl)nc(Cl)c3Cl)cc3ccc(S(=O)(=O)O)cc23)c(O)c(S(=O)(=O)O)c1.[Co].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid)?

The InChIKey is NQNFVDRUSMJHFY-IKNCFTKNSA-N. The full InChI is InChI=1S/2C20H11Cl3N6O10S2.Co.5Na/c2*21-14-18(22)25-20(23)26-19(14)24-11-3-7-1-2-9(40(34,35)36)6-10(7)15(17(11)31)28-27-12-4-8(29(32)33)5-13(16(12)30)41(37,38)39;;;;;;/h2*1-6,30-31H,(H,24,25,26)(H,34,35,36)(H,37,38,39);;;;;;/q;;;5*+1/b2*28-27+;;;;;;.

What are the key properties of pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid)?

pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid) has a molecular weight of 1505.55 g/mol, XLogP of -3.86, 14 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;cobalt;bis(7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid) is sourced from PubChem (CID 163360328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).