5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid

C32H25N5O8S — CID 165363030

About 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid

5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 165363030) has the molecular formula C32H25N5O8S and a molecular weight of 639.65 g/mol. Its IUPAC name is 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
• PubChem CID: 165363030
• Molecular Formula: C32H25N5O8S
• Molecular Weight: 639.65 g/mol
• Exact Mass: 639.14
• IUPAC Name: 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
• SMILES: CC(=O)Nc1ccc2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5cc(C)c(O)c(C(=O)O)c5)cc4)cc3)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C32H25N5O8S/c1-17-13-25(16-27(30(17)39)32(41)42)36-34-22-7-3-19(4-8-22)20-5-9-23(10-6-20)35-37-29-28(46(43,44)45)15-21-14-24(33-18(2)38)11-12-26(21)31(29)40/h3-16,39-40H,1-2H3,(H,33,38)(H,41,42)(H,43,44,45)/b36-34+,37-35+
• InChIKey: CFBQBVCJVRNEDH-VHJMTFITSA-N
• XLogP: 7.96
• TPSA: 210.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.65
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid?

The IUPAC name of 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid (CID 165363030) is 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid.

What is the SMILES notation for 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid?

The canonical SMILES for 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid is CC(=O)Nc1ccc2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5cc(C)c(O)c(C(=O)O)c5)cc4)cc3)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid?

The InChIKey is CFBQBVCJVRNEDH-VHJMTFITSA-N. The full InChI is InChI=1S/C32H25N5O8S/c1-17-13-25(16-27(30(17)39)32(41)42)36-34-22-7-3-19(4-8-22)20-5-9-23(10-6-20)35-37-29-28(46(43,44)45)15-21-14-24(33-18(2)38)11-12-26(21)31(29)40/h3-16,39-40H,1-2H3,(H,33,38)(H,41,42)(H,43,44,45)/b36-34+,37-35+.

What are the key properties of 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid?

5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 639.65 g/mol, XLogP of 7.96, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 165363030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).