5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane

C28H28N8O8S — CID 170841906

About 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane

5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane (PubChem CID 170841906) has the molecular formula C28H28N8O8S and a molecular weight of 636.65 g/mol. Its IUPAC name is 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane.

Molecular Properties

• Compound Name: 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane
• PubChem CID: 170841906
• Molecular Formula: C28H28N8O8S
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.18
• IUPAC Name: 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane
• SMILES: N.N.N.Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccccc34)c(O)c2c1
• InChI: InChI=1S/C28H19N5O8S.3H3N/c29-17-6-5-14-12-24(42(39,40)41)25(26(34)21(14)13-17)33-32-23-8-7-22(19-3-1-2-4-20(19)23)31-30-18-10-15(27(35)36)9-16(11-18)28(37)38;;;/h1-13,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41);3*1H3/b31-30+,33-32+
• InChIKey: ZIDHUFPJABLQHF-GSFLQGBQSA-N
• XLogP: 7.24
• TPSA: 329.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane?

The IUPAC name of 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane (CID 170841906) is 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane.

What is the SMILES notation for 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane?

The canonical SMILES for 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane is N.N.N.Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccccc34)c(O)c2c1.

What is the InChIKey of 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane?

The InChIKey is ZIDHUFPJABLQHF-GSFLQGBQSA-N. The full InChI is InChI=1S/C28H19N5O8S.3H3N/c29-17-6-5-14-12-24(42(39,40)41)25(26(34)21(14)13-17)33-32-23-8-7-22(19-3-1-2-4-20(19)23)31-30-18-10-15(27(35)36)9-16(11-18)28(37)38;;;/h1-13,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41);3*1H3/b31-30+,33-32+;;;.

What are the key properties of 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane?

5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane has a molecular weight of 636.65 g/mol, XLogP of 7.24, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane is sourced from PubChem (CID 170841906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).