5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid

C30H23N5O6S — CID 136714793

About 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid

5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 136714793) has the molecular formula C30H23N5O6S and a molecular weight of 581.61 g/mol. Its IUPAC name is 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
• PubChem CID: 136714793
• Molecular Formula: C30H23N5O6S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.14
• IUPAC Name: 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
• SMILES: Cc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(C(=O)O)c1O
• InChI: InChI=1S/C30H23N5O6S/c1-17-14-22(15-25(29(17)36)30(37)38)34-32-20-10-6-18(7-11-20)19-8-12-21(13-9-19)33-35-26-16-27(42(39,40)41)23-4-2-3-5-24(23)28(26)31/h2-16,36H,31H2,1H3,(H,37,38)(H,39,40,41)/b34-32+,35-33+
• InChIKey: HMOZJXXZTFYRFH-XUXOKTBYSA-N
• XLogP: 7.88
• TPSA: 187.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid?

The IUPAC name of 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid (CID 136714793) is 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid.

What is the SMILES notation for 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid?

The canonical SMILES for 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid is Cc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(C(=O)O)c1O.

What is the InChIKey of 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid?

The InChIKey is HMOZJXXZTFYRFH-XUXOKTBYSA-N. The full InChI is InChI=1S/C30H23N5O6S/c1-17-14-22(15-25(29(17)36)30(37)38)34-32-20-10-6-18(7-11-20)19-8-12-21(13-9-19)33-35-26-16-27(42(39,40)41)23-4-2-3-5-24(23)28(26)31/h2-16,36H,31H2,1H3,(H,37,38)(H,39,40,41)/b34-32+,35-33+.

What are the key properties of 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid?

5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 581.61 g/mol, XLogP of 7.88, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 136714793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).