5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper

C25H19CuN5O17S4 — CID 135980680

About 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper

5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper (PubChem CID 135980680) has the molecular formula C25H19CuN5O17S4 and a molecular weight of 853.26 g/mol. Its IUPAC name is 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper.

Molecular Properties

• Compound Name: 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper
• PubChem CID: 135980680
• Molecular Formula: C25H19CuN5O17S4
• Molecular Weight: 853.26 g/mol
• Exact Mass: 851.90
• IUPAC Name: 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper
• SMILES: CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(SOOO)ccc4S(=O)(=O)O)c(O)c3c2O)c(C(=O)O)c1.[Cu]
• InChI: InChI=1S/C25H19N5O17S4.Cu/c1-10(31)26-12-2-4-15(14(8-12)25(34)35)27-30-22-19(51(41,42)43)7-11-6-17(49-47-45-37)21(23(32)20(11)24(22)33)29-28-16-9-13(48-46-44-36)3-5-18(16)50(38,39)40;/h2-9,32-33,36-37H,1H3,(H,26,31)(H,34,35)(H,38,39,40)(H,41,42,43);/b29-28+,30-27+
• InChIKey: PMLOCVXLJNKYRO-YLARIQIBSA-N
• XLogP: 6.09
• TPSA: 342.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	853.26
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper?

The IUPAC name of 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper (CID 135980680) is 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper.

What is the SMILES notation for 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper?

The canonical SMILES for 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper is CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(SOOO)ccc4S(=O)(=O)O)c(O)c3c2O)c(C(=O)O)c1.[Cu].

What is the InChIKey of 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper?

The InChIKey is PMLOCVXLJNKYRO-YLARIQIBSA-N. The full InChI is InChI=1S/C25H19N5O17S4.Cu/c1-10(31)26-12-2-4-15(14(8-12)25(34)35)27-30-22-19(51(41,42)43)7-11-6-17(49-47-45-37)21(23(32)20(11)24(22)33)29-28-16-9-13(48-46-44-36)3-5-18(16)50(38,39)40;/h2-9,32-33,36-37H,1H3,(H,26,31)(H,34,35)(H,38,39,40)(H,41,42,43);/b29-28+,30-27+;.

What are the key properties of 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper?

5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper has a molecular weight of 853.26 g/mol, XLogP of 6.09, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[[1,8-dihydroxy-3-sulfo-7-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;copper is sourced from PubChem (CID 135980680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).