5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C31H28N8O15S5 — CID 157242167

About 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 157242167) has the molecular formula C31H28N8O15S5 and a molecular weight of 912.94 g/mol. Its IUPAC name is 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 157242167
• Molecular Formula: C31H28N8O15S5
• Molecular Weight: 912.94 g/mol
• Exact Mass: 912.03
• IUPAC Name: 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c(N)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c4cc(S(=O)(=O)O)ccc34)c2N)cc1
• InChI: InChI=1S/C31H28N8O15S5/c1-17-2-4-18(5-3-17)34-38-26-16-28(58(48,49)50)30(33)31(29(26)32)39-36-23-10-11-24(22-14-20(56(42,43)44)6-8-21(22)23)35-37-25-9-7-19(15-27(25)57(45,46)47)55(40,41)13-12-54-59(51,52)53/h2-11,14-16H,12-13,32-33H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b37-35+,38-34+,39-36+
• InChIKey: BVNKYICTICJSMU-WXLCTVOUSA-N
• XLogP: 5.89
• TPSA: 387.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	912.94
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 157242167) is 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c(N)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c4cc(S(=O)(=O)O)ccc34)c2N)cc1.

What is the InChIKey of 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is BVNKYICTICJSMU-WXLCTVOUSA-N. The full InChI is InChI=1S/C31H28N8O15S5/c1-17-2-4-18(5-3-17)34-38-26-16-28(58(48,49)50)30(33)31(29(26)32)39-36-23-10-11-24(22-14-20(56(42,43)44)6-8-21(22)23)35-37-25-9-7-19(15-27(25)57(45,46)47)55(40,41)13-12-54-59(51,52)53/h2-11,14-16H,12-13,32-33H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b37-35+,38-34+,39-36+.

What are the key properties of 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 912.94 g/mol, XLogP of 5.89, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 157242167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).