8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid

C32H25N5O6S2 — CID 147459915

About 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid

8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid (PubChem CID 147459915) has the molecular formula C32H25N5O6S2 and a molecular weight of 639.72 g/mol. Its IUPAC name is 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid
• PubChem CID: 147459915
• Molecular Formula: C32H25N5O6S2
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.12
• IUPAC Name: 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid
• SMILES: O=S(=O)(O)c1cccc(/N=N/c2ccc(NNc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c3ccccc23)c1
• InChI: InChI=1S/C32H25N5O6S2/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43/h1-20,33,36-37H,(H,38,39,40)(H,41,42,43)/b35-34+
• InChIKey: DZSOYVQTTFLKMQ-XAHDOWKMSA-N
• XLogP: 8.08
• TPSA: 169.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid?

The IUPAC name of 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid (CID 147459915) is 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid is O=S(=O)(O)c1cccc(/N=N/c2ccc(NNc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c3ccccc23)c1.

What is the InChIKey of 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid?

The InChIKey is DZSOYVQTTFLKMQ-XAHDOWKMSA-N. The full InChI is InChI=1S/C32H25N5O6S2/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43/h1-20,33,36-37H,(H,38,39,40)(H,41,42,43)/b35-34+.

What are the key properties of 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid?

8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid has a molecular weight of 639.72 g/mol, XLogP of 8.08, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 147459915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).