copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid

C21H21CuN3O15S4 — CID 160789368

About copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid

copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid (PubChem CID 160789368) has the molecular formula C21H21CuN3O15S4 and a molecular weight of 747.22 g/mol. Its IUPAC name is copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid
• PubChem CID: 160789368
• Molecular Formula: C21H21CuN3O15S4
• Molecular Weight: 747.22 g/mol
• Exact Mass: 745.92
• IUPAC Name: copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid
• SMILES: O=C(CCS(=O)(=O)O)Nc1ccc2c(O)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3O)c(S(=O)(=O)O)cc2c1.[Cu]
• InChI: InChI=1S/C21H21N3O15S4.Cu/c25-17-4-2-14(40(28,29)8-6-39-43(36,37)38)11-16(17)23-24-20-18(42(33,34)35)10-12-9-13(1-3-15(12)21(20)27)22-19(26)5-7-41(30,31)32;/h1-4,9-11,25,27H,5-8H2,(H,22,26)(H,30,31,32)(H,33,34,35)(H,36,37,38);/b24-23+
• InChIKey: SBQDHHZCRUINJN-XMXXDQCKSA-N
• XLogP: 1.72
• TPSA: 300.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.22
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid?

The IUPAC name of copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid (CID 160789368) is copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid.

What is the SMILES notation for copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid?

The canonical SMILES for copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid is O=C(CCS(=O)(=O)O)Nc1ccc2c(O)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3O)c(S(=O)(=O)O)cc2c1.[Cu].

What is the InChIKey of copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid?

The InChIKey is SBQDHHZCRUINJN-XMXXDQCKSA-N. The full InChI is InChI=1S/C21H21N3O15S4.Cu/c25-17-4-2-14(40(28,29)8-6-39-43(36,37)38)11-16(17)23-24-20-18(42(33,34)35)10-12-9-13(1-3-15(12)21(20)27)22-19(26)5-7-41(30,31)32;/h1-4,9-11,25,27H,5-8H2,(H,22,26)(H,30,31,32)(H,33,34,35)(H,36,37,38);/b24-23+;.

What are the key properties of copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid?

copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid has a molecular weight of 747.22 g/mol, XLogP of 1.72, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 160789368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).