4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

C32H23N5O7S2 — CID 74089549

About 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 74089549) has the molecular formula C32H23N5O7S2 and a molecular weight of 653.70 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 74089549
• Molecular Formula: C32H23N5O7S2
• Molecular Weight: 653.70 g/mol
• Exact Mass: 653.10
• IUPAC Name: 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(-c3ccc(NN=C4C(=O)C=Cc5cccc(S(=O)(=O)O)c54)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C32H23N5O7S2/c33-31-25-6-2-1-5-24(25)29(46(42,43)44)18-26(31)36-34-22-13-8-19(9-14-22)20-10-15-23(16-11-20)35-37-32-27(38)17-12-21-4-3-7-28(30(21)32)45(39,40)41/h1-18,35H,33H2,(H,39,40,41)(H,42,43,44)/b36-34+,37-32?
• InChIKey: YQYDFDBRPYCKPU-YVFPBXNDSA-N
• XLogP: 6.41
• TPSA: 200.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.70
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 74089549) is 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is Nc1c(/N=N/c2ccc(-c3ccc(NN=C4C(=O)C=Cc5cccc(S(=O)(=O)O)c54)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12.

What is the InChIKey of 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is YQYDFDBRPYCKPU-YVFPBXNDSA-N. The full InChI is InChI=1S/C32H23N5O7S2/c33-31-25-6-2-1-5-24(25)29(46(42,43)44)18-26(31)36-34-22-13-8-19(9-14-22)20-10-15-23(16-11-20)35-37-32-27(38)17-12-21-4-3-7-28(30(21)32)45(39,40)41/h1-18,35H,33H2,(H,39,40,41)(H,42,43,44)/b36-34+,37-32?.

What are the key properties of 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 653.70 g/mol, XLogP of 6.41, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 74089549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).