3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid

C48H41N7O8S — CID 140963158

About 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid

3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid (PubChem CID 140963158) has the molecular formula C48H41N7O8S and a molecular weight of 875.96 g/mol. Its IUPAC name is 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid
• PubChem CID: 140963158
• Molecular Formula: C48H41N7O8S
• Molecular Weight: 875.96 g/mol
• Exact Mass: 875.27
• IUPAC Name: 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid
• SMILES: COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(CO)c(/N=N/c5ccc(/N=N/c6ccc7cccc(OCCCS(=O)(=O)O)c7c6)c6ccccc56)cc4OC)ccc3c2)cc1
• InChI: InChI=1S/C48H41N7O8S/c1-61-36-17-14-33(15-18-36)49-34-16-19-37-31(25-34)12-20-43(48(37)57)53-55-45-26-32(29-56)44(28-47(45)62-2)54-52-42-22-21-41(38-8-3-4-9-39(38)42)51-50-35-13-11-30-7-5-10-46(40(30)27-35)63-23-6-24-64(58,59)60/h3-5,7-22,25-28,49,56-57H,6,23-24,29H2,1-2H3,(H,58,59,60)/b51-50+,54-52+,55-53+
• InChIKey: YUDZAMHBCUEVPP-MVXUZIMESA-N
• XLogP: 13.01
• TPSA: 208.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.96
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid?

The IUPAC name of 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid (CID 140963158) is 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid is COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(CO)c(/N=N/c5ccc(/N=N/c6ccc7cccc(OCCCS(=O)(=O)O)c7c6)c6ccccc56)cc4OC)ccc3c2)cc1.

What is the InChIKey of 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid?

The InChIKey is YUDZAMHBCUEVPP-MVXUZIMESA-N. The full InChI is InChI=1S/C48H41N7O8S/c1-61-36-17-14-33(15-18-36)49-34-16-19-37-31(25-34)12-20-43(48(37)57)53-55-45-26-32(29-56)44(28-47(45)62-2)54-52-42-22-21-41(38-8-3-4-9-39(38)42)51-50-35-13-11-30-7-5-10-46(40(30)27-35)63-23-6-24-64(58,59)60/h3-5,7-22,25-28,49,56-57H,6,23-24,29H2,1-2H3,(H,58,59,60)/b51-50+,54-52+,55-53+.

What are the key properties of 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid?

3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid has a molecular weight of 875.96 g/mol, XLogP of 13.01, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 140963158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).