5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper

C21H21CuN3O16S4 — CID 159320309

About 5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper

5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper (PubChem CID 159320309) has the molecular formula C21H21CuN3O16S4 and a molecular weight of 763.22 g/mol. Its IUPAC name is 5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper.

Molecular Properties

• Compound Name: 5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
• PubChem CID: 159320309
• Molecular Formula: C21H21CuN3O16S4
• Molecular Weight: 763.22 g/mol
• Exact Mass: 761.91
• IUPAC Name: 5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)c(O)cc1S(=O)(=O)CCOS(=O)(=O)O.[Cu]
• InChI: InChI=1S/C21H21N3O16S4.Cu/c1-10(25)22-14-7-12(42(30,31)32)5-11-6-18(43(33,34)35)20(21(27)19(11)14)24-23-13-8-16(39-2)17(9-15(13)26)41(28,29)4-3-40-44(36,37)38;/h5-9,26-27H,3-4H2,1-2H3,(H,22,25)(H,30,31,32)(H,33,34,35)(H,36,37,38);/b24-23+
• InChIKey: LDRGEJKHHVMBFK-XMXXDQCKSA-N
• XLogP: 1.72
• TPSA: 309.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.22
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper?

The IUPAC name of 5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper (CID 159320309) is 5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper.

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

The canonical SMILES for 5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)c(O)cc1S(=O)(=O)CCOS(=O)(=O)O.[Cu].

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

The InChIKey is LDRGEJKHHVMBFK-XMXXDQCKSA-N. The full InChI is InChI=1S/C21H21N3O16S4.Cu/c1-10(25)22-14-7-12(42(30,31)32)5-11-6-18(43(33,34)35)20(21(27)19(11)14)24-23-13-8-16(39-2)17(9-15(13)26)41(28,29)4-3-40-44(36,37)38;/h5-9,26-27H,3-4H2,1-2H3,(H,22,25)(H,30,31,32)(H,33,34,35)(H,36,37,38);/b24-23+;.

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

5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper has a molecular weight of 763.22 g/mol, XLogP of 1.72, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper is sourced from PubChem (CID 159320309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).