copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane

C21H30CuN2O11S3 — CID 159954084

About copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane

copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane (PubChem CID 159954084) has the molecular formula C21H30CuN2O11S3 and a molecular weight of 646.22 g/mol. Its IUPAC name is copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane.

Molecular Properties

• Compound Name: copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane
• PubChem CID: 159954084
• Molecular Formula: C21H30CuN2O11S3
• Molecular Weight: 646.22 g/mol
• Exact Mass: 645.03
• IUPAC Name: copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane
• SMILES: CC.CCC.O=S(=O)(O)c1cc2cc(S(O)(O)O)cc(S(O)(O)O)c2c(O)c1/N=N/c1ccccc1O.[Cu]
• InChI: InChI=1S/C16H16N2O11S3.C3H8.C2H6.Cu/c19-11-4-2-1-3-10(11)17-18-15-13(32(27,28)29)6-8-5-9(30(21,22)23)7-12(31(24,25)26)14(8)16(15)20;1-3-2;1-2;/h1-7,19-26H,(H,27,28,29);3H2,1-2H3;1-2H3;/b18-17+
• InChIKey: QYRHEAGQZSIMJK-GLCFPVLVSA-N
• XLogP: 7.52
• TPSA: 240.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	646.22
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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 copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane?

The IUPAC name of copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane (CID 159954084) is copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane.

What is the SMILES notation for copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane?

The canonical SMILES for copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane is CC.CCC.O=S(=O)(O)c1cc2cc(S(O)(O)O)cc(S(O)(O)O)c2c(O)c1/N=N/c1ccccc1O.[Cu].

What is the InChIKey of copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane?

The InChIKey is QYRHEAGQZSIMJK-GLCFPVLVSA-N. The full InChI is InChI=1S/C16H16N2O11S3.C3H8.C2H6.Cu/c19-11-4-2-1-3-10(11)17-18-15-13(32(27,28)29)6-8-5-9(30(21,22)23)7-12(31(24,25)26)14(8)16(15)20;1-3-2;1-2;/h1-7,19-26H,(H,27,28,29);3H2,1-2H3;1-2H3;/b18-17+;;;.

What are the key properties of copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane?

copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane has a molecular weight of 646.22 g/mol, XLogP of 7.52, 5 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane is sourced from PubChem (CID 159954084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).