4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid

C37H27N5O12S — CID 163522507

About 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid

4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid (PubChem CID 163522507) has the molecular formula C37H27N5O12S and a molecular weight of 765.71 g/mol. Its IUPAC name is 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid
• PubChem CID: 163522507
• Molecular Formula: C37H27N5O12S
• Molecular Weight: 765.71 g/mol
• Exact Mass: 765.14
• IUPAC Name: 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid
• SMILES: COc1cc(/N=N/c2cc(C(=O)O)cc3ccc(C(=O)O)cc23)c(OC)cc1/N=N/c1c(S(=O)(=O)O)cc2ccc(Nc3ccc(C(=O)O)cc3)cc2c1O
• InChI: InChI=1S/C37H27N5O12S/c1-53-30-17-29(31(54-2)16-28(30)40-39-27-13-22(37(48)49)11-19-3-4-21(36(46)47)12-25(19)27)41-42-33-32(55(50,51)52)14-20-7-10-24(15-26(20)34(33)43)38-23-8-5-18(6-9-23)35(44)45/h3-17,38,43H,1-2H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51,52)/b40-39+,42-41+
• InChIKey: DMAYEQBGHUJLTG-HHKNSCEGSA-N
• XLogP: 8.63
• TPSA: 266.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	765.71
LogP ≤ 5	8.63
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 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid?

The IUPAC name of 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid (CID 163522507) is 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid.

What is the SMILES notation for 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid?

The canonical SMILES for 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid is COc1cc(/N=N/c2cc(C(=O)O)cc3ccc(C(=O)O)cc23)c(OC)cc1/N=N/c1c(S(=O)(=O)O)cc2ccc(Nc3ccc(C(=O)O)cc3)cc2c1O.

What is the InChIKey of 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid?

The InChIKey is DMAYEQBGHUJLTG-HHKNSCEGSA-N. The full InChI is InChI=1S/C37H27N5O12S/c1-53-30-17-29(31(54-2)16-28(30)40-39-27-13-22(37(48)49)11-19-3-4-21(36(46)47)12-25(19)27)41-42-33-32(55(50,51)52)14-20-7-10-24(15-26(20)34(33)43)38-23-8-5-18(6-9-23)35(44)45/h3-17,38,43H,1-2H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51,52)/b40-39+,42-41+.

What are the key properties of 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid?

4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid has a molecular weight of 765.71 g/mol, XLogP of 8.63, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[7-(4-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 163522507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).