3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid

C33H26N8O12S4 — CID 90471156

About 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid

3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid (PubChem CID 90471156) has the molecular formula C33H26N8O12S4 and a molecular weight of 854.88 g/mol. Its IUPAC name is 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid
• PubChem CID: 90471156
• Molecular Formula: C33H26N8O12S4
• Molecular Weight: 854.88 g/mol
• Exact Mass: 854.06
• IUPAC Name: 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid
• SMILES: C=CS(=O)(=O)c1ccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)C=C)cc3)c(C(=O)O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c2N)cc1
• InChI: InChI=1S/C33H26N8O12S4/c1-3-54(44,45)20-12-8-18(9-13-20)36-39-29-26(33(42)43)30(28(35)31(27(29)34)41-37-19-10-14-21(15-11-19)55(46,47)4-2)40-38-24-17-16-22-23(32(24)57(51,52)53)6-5-7-25(22)56(48,49)50/h3-17H,1-2,34-35H2,(H,42,43)(H,48,49,50)(H,51,52,53)/b39-36+,40-38+,41-37+
• InChIKey: OECKHONBGTWMLL-UPMJBUMYSA-N
• XLogP: 7.28
• TPSA: 340.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.88
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid?

The IUPAC name of 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid (CID 90471156) is 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid.

What is the SMILES notation for 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid?

The canonical SMILES for 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid is C=CS(=O)(=O)c1ccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)C=C)cc3)c(C(=O)O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c2N)cc1.

What is the InChIKey of 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid?

The InChIKey is OECKHONBGTWMLL-UPMJBUMYSA-N. The full InChI is InChI=1S/C33H26N8O12S4/c1-3-54(44,45)20-12-8-18(9-13-20)36-39-29-26(33(42)43)30(28(35)31(27(29)34)41-37-19-10-14-21(15-11-19)55(46,47)4-2)40-38-24-17-16-22-23(32(24)57(51,52)53)6-5-7-25(22)56(48,49)50/h3-17H,1-2,34-35H2,(H,42,43)(H,48,49,50)(H,51,52,53)/b39-36+,40-38+,41-37+.

What are the key properties of 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid?

3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid has a molecular weight of 854.88 g/mol, XLogP of 7.28, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 90471156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).