3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C22H16N6O16S4 — CID 135812885

About 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135812885) has the molecular formula C22H16N6O16S4 and a molecular weight of 748.66 g/mol. Its IUPAC name is 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135812885
• Molecular Formula: C22H16N6O16S4
• Molecular Weight: 748.66 g/mol
• Exact Mass: 747.95
• IUPAC Name: 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc([N+](=O)[O-])cc4S(=O)(=O)O)c(O)c3c2O)c(SOOO)c1
• InChI: InChI=1S/C22H16N6O16S4/c23-10-1-3-12(14(7-10)45-43-41-33)24-27-20-17(48(38,39)40)6-9-5-15(46-44-42-34)19(21(29)18(9)22(20)30)26-25-13-4-2-11(28(31)32)8-16(13)47(35,36)37/h1-8,29-30,33-34H,23H2,(H,35,36,37)(H,38,39,40)/b26-25+,27-24+
• InChIKey: UAQYAEWXRKHEAV-BZHOXZENSA-N
• XLogP: 5.92
• TPSA: 345.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	748.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	7
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135812885) is 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc([N+](=O)[O-])cc4S(=O)(=O)O)c(O)c3c2O)c(SOOO)c1.

What is the InChIKey of 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is UAQYAEWXRKHEAV-BZHOXZENSA-N. The full InChI is InChI=1S/C22H16N6O16S4/c23-10-1-3-12(14(7-10)45-43-41-33)24-27-20-17(48(38,39)40)6-9-5-15(46-44-42-34)19(21(29)18(9)22(20)30)26-25-13-4-2-11(28(31)32)8-16(13)47(35,36)37/h1-8,29-30,33-34H,23H2,(H,35,36,37)(H,38,39,40)/b26-25+,27-24+.

What are the key properties of 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 748.66 g/mol, XLogP of 5.92, 13 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135812885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).