7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

C30H25N5O10S2 — CID 137280015

About 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137280015) has the molecular formula C30H25N5O10S2 and a molecular weight of 679.69 g/mol. Its IUPAC name is 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 137280015
• Molecular Formula: C30H25N5O10S2
• Molecular Weight: 679.69 g/mol
• Exact Mass: 679.10
• IUPAC Name: 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1ccc(/N=N/c2cc(O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)cc2OC)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C30H25N5O10S2/c1-44-20-9-11-22(27(14-20)46(38,39)40)32-34-24-15-25(36)23(16-26(24)45-2)33-35-29-28(47(41,42)43)13-17-12-19(8-10-21(17)30(29)37)31-18-6-4-3-5-7-18/h3-16,31,36-37H,1-2H3,(H,38,39,40)(H,41,42,43)/b34-32+,35-33+
• InChIKey: QMACYHUWWJHRCK-XUXOKTBYSA-N
• XLogP: 7.34
• TPSA: 229.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.69
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	5
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 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 137280015) is 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is COc1ccc(/N=N/c2cc(O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)cc2OC)c(S(=O)(=O)O)c1.

What is the InChIKey of 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is QMACYHUWWJHRCK-XUXOKTBYSA-N. The full InChI is InChI=1S/C30H25N5O10S2/c1-44-20-9-11-22(27(14-20)46(38,39)40)32-34-24-15-25(36)23(16-26(24)45-2)33-35-29-28(47(41,42)43)13-17-12-19(8-10-21(17)30(29)37)31-18-6-4-3-5-7-18/h3-16,31,36-37H,1-2H3,(H,38,39,40)(H,41,42,43)/b34-32+,35-33+.

What are the key properties of 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 679.69 g/mol, XLogP of 7.34, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137280015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).