5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid

C29H22N4O11S2 — CID 170265359

About 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 170265359) has the molecular formula C29H22N4O11S2 and a molecular weight of 666.65 g/mol. Its IUPAC name is 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 170265359
• Molecular Formula: C29H22N4O11S2
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.07
• IUPAC Name: 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: CC(=O)c1cc(/N=N/c2ccc(/C=C\c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1O
• InChI: InChI=1S/C29H22N4O11S2/c1-16(34)23-12-19(8-10-25(23)35)30-32-21-6-4-17(27(14-21)45(39,40)41)2-3-18-5-7-22(15-28(18)46(42,43)44)33-31-20-9-11-26(36)24(13-20)29(37)38/h2-15,35-36H,1H3,(H,37,38)(H,39,40,41)(H,42,43,44)/b3-2-,32-30+,33-31+
• InChIKey: RTILDFHHHSKWDZ-GAHOEBGDSA-N
• XLogP: 6.49
• TPSA: 253.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid (CID 170265359) is 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid is CC(=O)c1cc(/N=N/c2ccc(/C=C\c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1O.

What is the InChIKey of 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is RTILDFHHHSKWDZ-GAHOEBGDSA-N. The full InChI is InChI=1S/C29H22N4O11S2/c1-16(34)23-12-19(8-10-25(23)35)30-32-21-6-4-17(27(14-21)45(39,40)41)2-3-18-5-7-22(15-28(18)46(42,43)44)33-31-20-9-11-26(36)24(13-20)29(37)38/h2-15,35-36H,1H3,(H,37,38)(H,39,40,41)(H,42,43,44)/b3-2-,32-30+,33-31+.

What are the key properties of 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 666.65 g/mol, XLogP of 6.49, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 170265359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).