tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)

C44H54CoN12O20P2S2+8 — CID 90659673

About tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)

tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid) (PubChem CID 90659673) has the molecular formula C44H54CoN12O20P2S2+8 and a molecular weight of 1255.99 g/mol. Its IUPAC name is tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid).

Molecular Properties

• Compound Name: tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)
• PubChem CID: 90659673
• Molecular Formula: C44H54CoN12O20P2S2+8
• Molecular Weight: 1255.99 g/mol
• Exact Mass: 1255.18
• IUPAC Name: tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)
• SMILES: O=C1/C(=N\Nc2cc([N+](=O)[O-])ccc2O)C(S(=O)(=O)O)=Cc2cc(Nc3cccc(P(=O)(O)O)c3)ccc21.O=C1/C(=N\Nc2cc([N+](=O)[O-])ccc2O)C(S(=O)(=O)O)=Cc2cc(Nc3cccc(P(=O)(O)O)c3)ccc21.[Co].[H+].[H+].[H+].[H+].[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/2C22H17N4O10PS.Co.4H3N/c2*27-19-7-5-15(26(29)30)11-18(19)24-25-21-20(38(34,35)36)9-12-8-14(4-6-17(12)22(21)28)23-13-2-1-3-16(10-13)37(31,32)33;;;;;/h2*1-11,23-24,27H,(H2,31,32,33)(H,34,35,36);;4*1H3/p+8/b2*25-21+
• InChIKey: BDHUHDNGNQTSTM-WFQQABGPSA-V
• XLogP: 7.43
• TPSA: 603.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1255.99
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)?

The IUPAC name of tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid) (CID 90659673) is tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid).

What is the SMILES notation for tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)?

The canonical SMILES for tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid) is O=C1/C(=N\Nc2cc([N+](=O)[O-])ccc2O)C(S(=O)(=O)O)=Cc2cc(Nc3cccc(P(=O)(O)O)c3)ccc21.O=C1/C(=N\Nc2cc([N+](=O)[O-])ccc2O)C(S(=O)(=O)O)=Cc2cc(Nc3cccc(P(=O)(O)O)c3)ccc21.[Co].[H+].[H+].[H+].[H+].[NH4+].[NH4+].[NH4+].[NH4+].

What is the InChIKey of tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)?

The InChIKey is BDHUHDNGNQTSTM-WFQQABGPSA-V. The full InChI is InChI=1S/2C22H17N4O10PS.Co.4H3N/c2*27-19-7-5-15(26(29)30)11-18(19)24-25-21-20(38(34,35)36)9-12-8-14(4-6-17(12)22(21)28)23-13-2-1-3-16(10-13)37(31,32)33;;;;;/h2*1-11,23-24,27H,(H2,31,32,33)(H,34,35,36);;4*1H3/p+8/b2*25-21+;;;;;.

What are the key properties of tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)?

tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid) has a molecular weight of 1255.99 g/mol, XLogP of 7.43, 14 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid) is sourced from PubChem (CID 90659673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).