2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid

C44H37N9O5S — CID 160536058

About 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid

2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 160536058) has the molecular formula C44H37N9O5S and a molecular weight of 803.90 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 160536058
• Molecular Formula: C44H37N9O5S
• Molecular Weight: 803.90 g/mol
• Exact Mass: 803.26
• IUPAC Name: 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(/N=N/c2cc(O)c(/N=N/c3ccc4cc(NCc5ccccc5)ccc4c3O)cc2C)ccc1/N=N/c1ccc(/N=N/c2ccccc2S(=O)(=O)O)c(C)c1
• InChI: InChI=1S/C44H37N9O5S/c1-27-21-34(15-19-36(27)48-46-33-16-20-37(28(2)22-33)49-50-38-11-7-8-12-43(38)59(56,57)58)47-52-40-25-42(54)41(23-29(40)3)53-51-39-18-13-31-24-32(14-17-35(31)44(39)55)45-26-30-9-5-4-6-10-30/h4-25,45,54-55H,26H2,1-3H3,(H,56,57,58)/b48-46+,50-49+,52-47+,53-51+
• InChIKey: LKAVALZSHPCHRZ-JTXQHHHXSA-N
• XLogP: 13.70
• TPSA: 205.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.90
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid (CID 160536058) is 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2cc(O)c(/N=N/c3ccc4cc(NCc5ccccc5)ccc4c3O)cc2C)ccc1/N=N/c1ccc(/N=N/c2ccccc2S(=O)(=O)O)c(C)c1.

What is the InChIKey of 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The InChIKey is LKAVALZSHPCHRZ-JTXQHHHXSA-N. The full InChI is InChI=1S/C44H37N9O5S/c1-27-21-34(15-19-36(27)48-46-33-16-20-37(28(2)22-33)49-50-38-11-7-8-12-43(38)59(56,57)58)47-52-40-25-42(54)41(23-29(40)3)53-51-39-18-13-31-24-32(14-17-35(31)44(39)55)45-26-30-9-5-4-6-10-30/h4-25,45,54-55H,26H2,1-3H3,(H,56,57,58)/b48-46+,50-49+,52-47+,53-51+.

What are the key properties of 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 803.90 g/mol, XLogP of 13.70, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 160536058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).