3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid

C27H26N6O9S2 — CID 21339241

About 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid

3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 21339241) has the molecular formula C27H26N6O9S2 and a molecular weight of 642.67 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 21339241
• Molecular Formula: C27H26N6O9S2
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.12
• IUPAC Name: 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
• SMILES: COc1cc(/N=N/c2cccc(S(O)(O)O)c2)ccc1NC(=O)Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1OC
• InChI: InChI=1S/C27H26N6O9S2/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40/h3-16,35-37H,1-2H3,(H2,28,29,34)(H,38,39,40)/b32-30+,33-31+
• InChIKey: IILJUEJWJMMVPO-RRPBDJRISA-N
• XLogP: 8.01
• TPSA: 224.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid (CID 21339241) is 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2cccc(S(O)(O)O)c2)ccc1NC(=O)Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1OC.

What is the InChIKey of 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is IILJUEJWJMMVPO-RRPBDJRISA-N. The full InChI is InChI=1S/C27H26N6O9S2/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40/h3-16,35-37H,1-2H3,(H2,28,29,34)(H,38,39,40)/b32-30+,33-31+.

What are the key properties of 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?

3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 642.67 g/mol, XLogP of 8.01, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 21339241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).