5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid

C34H26N10O9S2 — CID 6791221

About 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid

5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 6791221) has the molecular formula C34H26N10O9S2 and a molecular weight of 782.78 g/mol. Its IUPAC name is 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 6791221
• Molecular Formula: C34H26N10O9S2
• Molecular Weight: 782.78 g/mol
• Exact Mass: 782.13
• IUPAC Name: 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
• SMILES: Nc1ccc(/N=N/c2ccc(-c3ccc(NN=C4C(=O)c5c(cc(S(=O)(=O)O)c(/N=N/c6cccc([N+](=O)[O-])c6)c5N)C=C4S(=O)(=O)O)cc3)cc2)c(N)c1
• InChI: InChI=1S/C34H26N10O9S2/c35-21-8-13-27(26(36)16-21)41-38-22-9-4-18(5-10-22)19-6-11-23(12-7-19)39-43-33-29(55(51,52)53)15-20-14-28(54(48,49)50)32(31(37)30(20)34(33)45)42-40-24-2-1-3-25(17-24)44(46)47/h1-17,39H,35-37H2,(H,48,49,50)(H,51,52,53)/b41-38+,42-40+,43-33?
• InChIKey: FBUNDAGZCXOKSE-DJYXYBEASA-N
• XLogP: 6.98
• TPSA: 320.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	782.78
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid (CID 6791221) is 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid is Nc1ccc(/N=N/c2ccc(-c3ccc(NN=C4C(=O)c5c(cc(S(=O)(=O)O)c(/N=N/c6cccc([N+](=O)[O-])c6)c5N)C=C4S(=O)(=O)O)cc3)cc2)c(N)c1.

What is the InChIKey of 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?

The InChIKey is FBUNDAGZCXOKSE-DJYXYBEASA-N. The full InChI is InChI=1S/C34H26N10O9S2/c35-21-8-13-27(26(36)16-21)41-38-22-9-4-18(5-10-22)19-6-11-23(12-7-19)39-43-33-29(55(51,52)53)15-20-14-28(54(48,49)50)32(31(37)30(20)34(33)45)42-40-24-2-1-3-25(17-24)44(46)47/h1-17,39H,35-37H2,(H,48,49,50)(H,51,52,53)/b41-38+,42-40+,43-33?.

What are the key properties of 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?

5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 782.78 g/mol, XLogP of 6.98, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6791221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).