copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate

C33H20CuN5O11S3-3 — CID 138394529

About copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate

copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate (PubChem CID 138394529) has the molecular formula C33H20CuN5O11S3-3 and a molecular weight of 822.29 g/mol. Its IUPAC name is copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate.

Molecular Properties

• Compound Name: copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate
• PubChem CID: 138394529
• Molecular Formula: C33H20CuN5O11S3-3
• Molecular Weight: 822.29 g/mol
• Exact Mass: 820.96
• IUPAC Name: copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate
• SMILES: Cc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2[O-])c([O-])cc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.[Cu+2]
• InChI: InChI=1S/C33H25N5O11S3.Cu/c1-18-12-27(28(39)17-26(18)36-35-22-15-25-24(30(16-22)51(44,45)46)8-5-9-29(25)50(41,42)43)37-38-32-31(52(47,48)49)14-19-13-21(10-11-23(19)33(32)40)34-20-6-3-2-4-7-20;/h2-17,34,39-40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);/q;+2/p-5/b36-35+,38-37+
• InChIKey: CNNZEVFVEOYQOU-QRYHYHDKSA-I
• XLogP: 5.73
• TPSA: 279.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.29
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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 copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate?

The IUPAC name of copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate (CID 138394529) is copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate.

What is the SMILES notation for copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate?

The canonical SMILES for copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate is Cc1cc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2[O-])c([O-])cc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.[Cu+2].

What is the InChIKey of copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate?

The InChIKey is CNNZEVFVEOYQOU-QRYHYHDKSA-I. The full InChI is InChI=1S/C33H25N5O11S3.Cu/c1-18-12-27(28(39)17-26(18)36-35-22-15-25-24(30(16-22)51(44,45)46)8-5-9-29(25)50(41,42)43)37-38-32-31(52(47,48)49)14-19-13-21(10-11-23(19)33(32)40)34-20-6-3-2-4-7-20;/h2-17,34,39-40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);/q;+2/p-5/b36-35+,38-37+;.

What are the key properties of copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate?

copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate has a molecular weight of 822.29 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate is sourced from PubChem (CID 138394529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).