3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

C32H26N6O11S2 — CID 154602873

About 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (PubChem CID 154602873) has the molecular formula C32H26N6O11S2 and a molecular weight of 734.73 g/mol. Its IUPAC name is 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• PubChem CID: 154602873
• Molecular Formula: C32H26N6O11S2
• Molecular Weight: 734.73 g/mol
• Exact Mass: 734.11
• IUPAC Name: 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• SMILES: Cc1ccc(/N=N/c2ccc(/N=N/c3c(C(=O)O)cc(O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c3O)c3ccc(O)cc23)cc1
• InChI: InChI=1S/C32H26N6O11S2/c1-18-2-4-19(5-3-18)33-35-27-13-12-26(23-11-8-21(39)16-24(23)27)36-37-29-25(32(42)43)17-28(40)30(31(29)41)38-34-20-6-9-22(10-7-20)50(44,45)15-14-49-51(46,47)48/h2-13,16-17,39-41H,14-15H2,1H3,(H,42,43)(H,46,47,48)/b35-33+,37-36+,38-34+
• InChIKey: PGVAHXZWGCXYHR-VVWJMJBKSA-N
• XLogP: 7.80
• TPSA: 269.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.73
LogP ≤ 5	7.80
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The IUPAC name of 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (CID 154602873) is 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The canonical SMILES for 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is Cc1ccc(/N=N/c2ccc(/N=N/c3c(C(=O)O)cc(O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c3O)c3ccc(O)cc23)cc1.

What is the InChIKey of 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The InChIKey is PGVAHXZWGCXYHR-VVWJMJBKSA-N. The full InChI is InChI=1S/C32H26N6O11S2/c1-18-2-4-19(5-3-18)33-35-27-13-12-26(23-11-8-21(39)16-24(23)27)36-37-29-25(32(42)43)17-28(40)30(31(29)41)38-34-20-6-9-22(10-7-20)50(44,45)15-14-49-51(46,47)48/h2-13,16-17,39-41H,14-15H2,1H3,(H,42,43)(H,46,47,48)/b35-33+,37-36+,38-34+.

What are the key properties of 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid has a molecular weight of 734.73 g/mol, XLogP of 7.80, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 154602873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).