(3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid

C28H24N10O7S2 — CID 122542894

About (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid

(3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (PubChem CID 122542894) has the molecular formula C28H24N10O7S2 and a molecular weight of 676.70 g/mol. Its IUPAC name is (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
• PubChem CID: 122542894
• Molecular Formula: C28H24N10O7S2
• Molecular Weight: 676.70 g/mol
• Exact Mass: 676.13
• IUPAC Name: (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
• SMILES: Nc1ccc(/N=N/c2ccc3c(c2)C(=O)/C(=N\Nc2ccc(/N=N/c4ccc(N)cc4N)c(S(=O)(=O)O)c2)C(S(=O)(=O)O)=C3)c(N)c1
• InChI: InChI=1S/C28H24N10O7S2/c29-15-2-6-22(20(31)10-15)35-33-17-4-1-14-9-26(47(43,44)45)27(28(39)19(14)12-17)38-34-18-5-8-24(25(13-18)46(40,41)42)37-36-23-7-3-16(30)11-21(23)32/h1-13,34H,29-32H2,(H,40,41,42)(H,43,44,45)/b35-33+,37-36+,38-27-
• InChIKey: AUFNECWYRRYNKY-VEQPMGRISA-N
• XLogP: 4.99
• TPSA: 303.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

The IUPAC name of (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (CID 122542894) is (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.

What is the SMILES notation for (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

The canonical SMILES for (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is Nc1ccc(/N=N/c2ccc3c(c2)C(=O)/C(=N\Nc2ccc(/N=N/c4ccc(N)cc4N)c(S(=O)(=O)O)c2)C(S(=O)(=O)O)=C3)c(N)c1.

What is the InChIKey of (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

The InChIKey is AUFNECWYRRYNKY-VEQPMGRISA-N. The full InChI is InChI=1S/C28H24N10O7S2/c29-15-2-6-22(20(31)10-15)35-33-17-4-1-14-9-26(47(43,44)45)27(28(39)19(14)12-17)38-34-18-5-8-24(25(13-18)46(40,41)42)37-36-23-7-3-16(30)11-21(23)32/h1-13,34H,29-32H2,(H,40,41,42)(H,43,44,45)/b35-33+,37-36+,38-27-.

What are the key properties of (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

(3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid has a molecular weight of 676.70 g/mol, XLogP of 4.99, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 122542894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).