2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid

C37H32N8O5S — CID 136510809

About 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid

2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 136510809) has the molecular formula C37H32N8O5S and a molecular weight of 700.78 g/mol. Its IUPAC name is 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 136510809
• Molecular Formula: C37H32N8O5S
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.22
• IUPAC Name: 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(/N=N/c2ccc3cc(NOc4ccc(N)cc4)ccc3c2O)c(C)cc1/N=N/c1ccc(/N=N/c2ccccc2S(=O)(=O)O)c(C)c1
• InChI: InChI=1S/C37H32N8O5S/c1-22-18-27(12-17-31(22)40-41-32-6-4-5-7-36(32)51(47,48)49)39-43-34-19-24(3)35(20-23(34)2)44-42-33-16-8-25-21-28(11-15-30(25)37(33)46)45-50-29-13-9-26(38)10-14-29/h4-21,45-46H,38H2,1-3H3,(H,47,48,49)/b41-40+,43-39+,44-42+
• InChIKey: LNJRFDXRBZVTHQ-BPZQIHDBSA-N
• XLogP: 10.95
• TPSA: 196.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid (CID 136510809) is 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2ccc3cc(NOc4ccc(N)cc4)ccc3c2O)c(C)cc1/N=N/c1ccc(/N=N/c2ccccc2S(=O)(=O)O)c(C)c1.

What is the InChIKey of 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The InChIKey is LNJRFDXRBZVTHQ-BPZQIHDBSA-N. The full InChI is InChI=1S/C37H32N8O5S/c1-22-18-27(12-17-31(22)40-41-32-6-4-5-7-36(32)51(47,48)49)39-43-34-19-24(3)35(20-23(34)2)44-42-33-16-8-25-21-28(11-15-30(25)37(33)46)45-50-29-13-9-26(38)10-14-29/h4-21,45-46H,38H2,1-3H3,(H,47,48,49)/b41-40+,43-39+,44-42+.

What are the key properties of 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 700.78 g/mol, XLogP of 10.95, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[6-[(4-aminophenoxy)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136510809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).