3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid

C29H28N8O17S5 — CID 155608084

About 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid

3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid (PubChem CID 155608084) has the molecular formula C29H28N8O17S5 and a molecular weight of 920.92 g/mol. Its IUPAC name is 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
• PubChem CID: 155608084
• Molecular Formula: C29H28N8O17S5
• Molecular Weight: 920.92 g/mol
• Exact Mass: 920.02
• IUPAC Name: 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
• SMILES: Nc1c(/N=N/c2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c(N)c(/N=N/c2ccccc2S(=O)(=O)O)c(C(=O)O)c1/N=N/c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1
• InChI: InChI=1S/C29H28N8O17S5/c30-24-26(35-32-17-5-3-7-19(15-17)55(40,41)13-11-53-58(47,48)49)23(29(38)39)27(36-34-21-9-1-2-10-22(21)57(44,45)46)25(31)28(24)37-33-18-6-4-8-20(16-18)56(42,43)14-12-54-59(50,51)52/h1-10,15-16H,11-14,30-31H2,(H,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b35-32+,36-34+,37-33+
• InChIKey: WJVIFPXLBVYQJC-BLMQCLIWSA-N
• XLogP: 4.23
• TPSA: 413.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.92
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid?

The IUPAC name of 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid (CID 155608084) is 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid.

What is the SMILES notation for 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid?

The canonical SMILES for 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid is Nc1c(/N=N/c2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c(N)c(/N=N/c2ccccc2S(=O)(=O)O)c(C(=O)O)c1/N=N/c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1.

What is the InChIKey of 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid?

The InChIKey is WJVIFPXLBVYQJC-BLMQCLIWSA-N. The full InChI is InChI=1S/C29H28N8O17S5/c30-24-26(35-32-17-5-3-7-19(15-17)55(40,41)13-11-53-58(47,48)49)23(29(38)39)27(36-34-21-9-1-2-10-22(21)57(44,45)46)25(31)28(24)37-33-18-6-4-8-20(16-18)56(42,43)14-12-54-59(50,51)52/h1-10,15-16H,11-14,30-31H2,(H,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b35-32+,36-34+,37-33+.

What are the key properties of 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid?

3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid has a molecular weight of 920.92 g/mol, XLogP of 4.23, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid is sourced from PubChem (CID 155608084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).