2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid

C32H27N7O11S2 — CID 136618008

About 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid

2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid (PubChem CID 136618008) has the molecular formula C32H27N7O11S2 and a molecular weight of 749.74 g/mol. Its IUPAC name is 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid
• PubChem CID: 136618008
• Molecular Formula: C32H27N7O11S2
• Molecular Weight: 749.74 g/mol
• Exact Mass: 749.12
• IUPAC Name: 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid
• SMILES: COc1cc(N)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)c(/N=N/c3cc(C)c(/N=N/c4cccc(S(=O)(=O)O)c4)cc3OCC(=O)O)c(O)c2c1
• InChI: InChI=1S/C32H27N7O11S2/c1-17-10-26(28(50-16-30(40)41)15-25(17)37-34-20-4-3-5-22(13-20)51(43,44)45)38-39-31-29(52(46,47)48)11-18-6-8-21(14-23(18)32(31)42)35-36-24-9-7-19(33)12-27(24)49-2/h3-15,42H,16,33H2,1-2H3,(H,40,41)(H,43,44,45)(H,46,47,48)/b36-35+,37-34+,39-38+
• InChIKey: CERCWALOEGNXGF-RQSNUSLKSA-N
• XLogP: 7.65
• TPSA: 284.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.74
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid (CID 136618008) is 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid is COc1cc(N)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)c(/N=N/c3cc(C)c(/N=N/c4cccc(S(=O)(=O)O)c4)cc3OCC(=O)O)c(O)c2c1.

What is the InChIKey of 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid?

The InChIKey is CERCWALOEGNXGF-RQSNUSLKSA-N. The full InChI is InChI=1S/C32H27N7O11S2/c1-17-10-26(28(50-16-30(40)41)15-25(17)37-34-20-4-3-5-22(13-20)51(43,44)45)38-39-31-29(52(46,47)48)11-18-6-8-21(14-23(18)32(31)42)35-36-24-9-7-19(33)12-27(24)49-2/h3-15,42H,16,33H2,1-2H3,(H,40,41)(H,43,44,45)(H,46,47,48)/b36-35+,37-34+,39-38+.

What are the key properties of 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid?

2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid has a molecular weight of 749.74 g/mol, XLogP of 7.65, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid is sourced from PubChem (CID 136618008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).