trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid

C20H12Cl3CuN5Na3O11S3+3 — CID 170846876

About trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid

trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid (PubChem CID 170846876) has the molecular formula C20H12Cl3CuN5Na3O11S3+3 and a molecular weight of 833.42 g/mol. Its IUPAC name is trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid
• PubChem CID: 170846876
• Molecular Formula: C20H12Cl3CuN5Na3O11S3+3
• Molecular Weight: 833.42 g/mol
• Exact Mass: 830.77
• IUPAC Name: trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)c4Cl)c3c2O)c1.[Cu].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H12Cl3N5O11S3.Cu.3Na/c21-15-18(22)25-20(23)26-19(15)24-11-6-9(41(34,35)36)3-7-4-13(42(37,38)39)16(17(30)14(7)11)28-27-10-5-8(40(31,32)33)1-2-12(10)29;;;;/h1-6,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;;3*+1/b28-27+
• InChIKey: NSMITLZTKVGCPJ-JSQOADTBSA-N
• XLogP: -4.09
• TPSA: 266.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.42
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid?

The IUPAC name of trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid (CID 170846876) is trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid?

The canonical SMILES for trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)c4Cl)c3c2O)c1.[Cu].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid?

The InChIKey is NSMITLZTKVGCPJ-JSQOADTBSA-N. The full InChI is InChI=1S/C20H12Cl3N5O11S3.Cu.3Na/c21-15-18(22)25-20(23)26-19(15)24-11-6-9(41(34,35)36)3-7-4-13(42(37,38)39)16(17(30)14(7)11)28-27-10-5-8(40(31,32)33)1-2-12(10)29;;;;/h1-6,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;;3*+1/b28-27+;;;;.

What are the key properties of trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid?

trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid has a molecular weight of 833.42 g/mol, XLogP of -4.09, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 170846876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).