trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid

C24H20CuN4Na3O15S4+3 — CID 170841050

About trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid

trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 170841050) has the molecular formula C24H20CuN4Na3O15S4+3 and a molecular weight of 865.22 g/mol. Its IUPAC name is trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 170841050
• Molecular Formula: C24H20CuN4Na3O15S4+3
• Molecular Weight: 865.22 g/mol
• Exact Mass: 863.88
• IUPAC Name: trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: O=S(=O)(O)OCCS(=O)(=O)c1ccc(O)c(/N=N/c2cc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(O)cc2O)c1.[Cu].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H20N4O15S4.Cu.3Na/c29-20-5-4-14(44(32,33)7-6-43-47(40,41)42)10-17(20)27-28-19-11-18(21(30)12-22(19)31)26-25-13-8-16-15(24(9-13)46(37,38)39)2-1-3-23(16)45(34,35)36;;;;/h1-5,8-12,29-31H,6-7H2,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;;3*+1/b26-25+,28-27+
• InChIKey: XOPYBEDWKADQLJ-ZHNZWFLTSA-N
• XLogP: -5.12
• TPSA: 316.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.22
LogP ≤ 5	-5.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 170841050) is trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1ccc(O)c(/N=N/c2cc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(O)cc2O)c1.[Cu].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is XOPYBEDWKADQLJ-ZHNZWFLTSA-N. The full InChI is InChI=1S/C24H20N4O15S4.Cu.3Na/c29-20-5-4-14(44(32,33)7-6-43-47(40,41)42)10-17(20)27-28-19-11-18(21(30)12-22(19)31)26-25-13-8-16-15(24(9-13)46(37,38)39)2-1-3-23(16)45(34,35)36;;;;/h1-5,8-12,29-31H,6-7H2,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;;3*+1/b26-25+,28-27+;;;;.

What are the key properties of trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 865.22 g/mol, XLogP of -5.12, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 170841050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).