copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate

C18H10CuN6O13S2 — CID 165361128

About copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate

copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate (PubChem CID 165361128) has the molecular formula C18H10CuN6O13S2 and a molecular weight of 645.99 g/mol. Its IUPAC name is copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate.

Molecular Properties

• Compound Name: copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate
• PubChem CID: 165361128
• Molecular Formula: C18H10CuN6O13S2
• Molecular Weight: 645.99 g/mol
• Exact Mass: 644.90
• IUPAC Name: copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate
• SMILES: O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc(/N=N/c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3[O-])c2[O-])c(S(=O)(=O)[O-])c1.[Cu+2].[H+].[H+]
• InChI: InChI=1S/C18H12N6O13S2.Cu/c25-13-4-3-11(20-21-12-5-9(24(30)31)7-15(17(12)26)39(35,36)37)18(27)16(13)22-19-10-2-1-8(23(28)29)6-14(10)38(32,33)34;/h1-7,25-27H,(H,32,33,34)(H,35,36,37);/q;+2/p-2/b21-20+,22-19+
• InChIKey: FOABQFHGTKPIHQ-IZYQDQIKSA-L
• XLogP: 2.22
• TPSA: 316.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.99
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate?

The IUPAC name of copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate (CID 165361128) is copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate.

What is the SMILES notation for copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate?

The canonical SMILES for copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate is O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc(/N=N/c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3[O-])c2[O-])c(S(=O)(=O)[O-])c1.[Cu+2].[H+].[H+].

What is the InChIKey of copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate?

The InChIKey is FOABQFHGTKPIHQ-IZYQDQIKSA-L. The full InChI is InChI=1S/C18H12N6O13S2.Cu/c25-13-4-3-11(20-21-12-5-9(24(30)31)7-15(17(12)26)39(35,36)37)18(27)16(13)22-19-10-2-1-8(23(28)29)6-14(10)38(32,33)34;/h1-7,25-27H,(H,32,33,34)(H,35,36,37);/q;+2/p-2/b21-20+,22-19+;.

What are the key properties of copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate?

copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate has a molecular weight of 645.99 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate is sourced from PubChem (CID 165361128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).