6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper

C29H22CuN6O15S3-2 — CID 135981109

About 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper

6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper (PubChem CID 135981109) has the molecular formula C29H22CuN6O15S3-2 and a molecular weight of 854.27 g/mol. Its IUPAC name is 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper.

Molecular Properties

• Compound Name: 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper
• PubChem CID: 135981109
• Molecular Formula: C29H22CuN6O15S3-2
• Molecular Weight: 854.27 g/mol
• Exact Mass: 852.96
• IUPAC Name: 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper
• SMILES: COc1cc(/N=N\c2c(S(=O)(=O)[O-])cc3ccc(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)[O-])cc5)c4=O)cc3c2O)c(O)cc1S(=O)(=O)CCO.[Cu]
• InChI: InChI=1S/C29H24N6O15S3.Cu/c1-50-21-12-19(20(37)13-22(21)51(42,43)9-8-36)31-32-24-23(53(47,48)49)10-14-2-3-15(11-18(14)27(24)38)30-33-25-26(29(40)41)34-35(28(25)39)16-4-6-17(7-5-16)52(44,45)46;/h2-7,10-13,34,36-38H,8-9H2,1H3,(H,40,41)(H,44,45,46)(H,47,48,49);/p-2/b32-31-,33-30+
• InChIKey: BKQZLSRFUDGFBZ-DRPVVBGWSA-L
• XLogP: 2.84
• TPSA: 342.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.27
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper?

The IUPAC name of 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper (CID 135981109) is 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper.

What is the SMILES notation for 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper?

The canonical SMILES for 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper is COc1cc(/N=N\c2c(S(=O)(=O)[O-])cc3ccc(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)[O-])cc5)c4=O)cc3c2O)c(O)cc1S(=O)(=O)CCO.[Cu].

What is the InChIKey of 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper?

The InChIKey is BKQZLSRFUDGFBZ-DRPVVBGWSA-L. The full InChI is InChI=1S/C29H24N6O15S3.Cu/c1-50-21-12-19(20(37)13-22(21)51(42,43)9-8-36)31-32-24-23(53(47,48)49)10-14-2-3-15(11-18(14)27(24)38)30-33-25-26(29(40)41)34-35(28(25)39)16-4-6-17(7-5-16)52(44,45)46;/h2-7,10-13,34,36-38H,8-9H2,1H3,(H,40,41)(H,44,45,46)(H,47,48,49);/p-2/b32-31-,33-30+;.

What are the key properties of 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper?

6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper has a molecular weight of 854.27 g/mol, XLogP of 2.84, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-carboxy-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-3-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonate;copper is sourced from PubChem (CID 135981109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).