3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid

C27H26ClN5O4S — CID 175983219

About 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid

3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid (PubChem CID 175983219) has the molecular formula C27H26ClN5O4S and a molecular weight of 552.06 g/mol. Its IUPAC name is 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid
• PubChem CID: 175983219
• Molecular Formula: C27H26ClN5O4S
• Molecular Weight: 552.06 g/mol
• Exact Mass: 551.14
• IUPAC Name: 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid
• SMILES: Cc1cc(/N=N/c2cc(Cl)c(/N=N/c3ccc4ccccc4c3)cc2OCCCS(=O)(=O)O)c(C)cc1N
• InChI: InChI=1S/C27H26ClN5O4S/c1-17-13-24(18(2)12-23(17)29)31-33-26-15-22(28)25(16-27(26)37-10-5-11-38(34,35)36)32-30-21-9-8-19-6-3-4-7-20(19)14-21/h3-4,6-9,12-16H,5,10-11,29H2,1-2H3,(H,34,35,36)/b32-30+,33-31+
• InChIKey: KRTIUFHDLFPSIO-RRPBDJRISA-N
• XLogP: 8.18
• TPSA: 139.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.06
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid (CID 175983219) is 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid is Cc1cc(/N=N/c2cc(Cl)c(/N=N/c3ccc4ccccc4c3)cc2OCCCS(=O)(=O)O)c(C)cc1N.

What is the InChIKey of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid?

The InChIKey is KRTIUFHDLFPSIO-RRPBDJRISA-N. The full InChI is InChI=1S/C27H26ClN5O4S/c1-17-13-24(18(2)12-23(17)29)31-33-26-15-22(28)25(16-27(26)37-10-5-11-38(34,35)36)32-30-21-9-8-19-6-3-4-7-20(19)14-21/h3-4,6-9,12-16H,5,10-11,29H2,1-2H3,(H,34,35,36)/b32-30+,33-31+.

What are the key properties of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid?

3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid has a molecular weight of 552.06 g/mol, XLogP of 8.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 175983219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).