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

C33H20CuN5Na3O11S3 — CID 165363082

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

copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate (PubChem CID 165363082) has the molecular formula C33H20CuN5Na3O11S3 and a molecular weight of 891.26 g/mol. Its IUPAC name is copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate.

Molecular Properties

• Compound Name: copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate
• PubChem CID: 165363082
• Molecular Formula: C33H20CuN5Na3O11S3
• Molecular Weight: 891.26 g/mol
• Exact Mass: 889.93
• IUPAC Name: copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate
• SMILES: Cc1cc(/N=N/c2cc(S(=O)(=O)[O-])c3cc(Nc4ccccc4)ccc3c2[O-])c([O-])cc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.[Cu+2].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C33H25N5O11S3.Cu.3Na/c1-18-12-27(29(39)16-26(18)36-35-21-14-24-22(31(15-21)51(44,45)46)8-5-9-30(24)50(41,42)43)37-38-28-17-32(52(47,48)49)25-13-20(10-11-23(25)33(28)40)34-19-6-3-2-4-7-19;;;;/h2-17,34,39-40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;+2;3*+1/p-5/b36-35+,38-37+
• InChIKey: XJMNDVRWXFJARM-NCQXEAFNSA-I
• XLogP: -3.26
• TPSA: 279.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.26
LogP ≤ 5	-3.26
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;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate?

The IUPAC name of copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate (CID 165363082) is copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate.

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

The canonical SMILES for copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate is Cc1cc(/N=N/c2cc(S(=O)(=O)[O-])c3cc(Nc4ccccc4)ccc3c2[O-])c([O-])cc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.[Cu+2].[Na+].[Na+].[Na+].

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

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

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

copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate has a molecular weight of 891.26 g/mol, XLogP of -3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for copper;trisodium;3-[[4-[(6-anilino-1-oxido-4-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate is sourced from PubChem (CID 165363082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).