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

C50H43N9O9S — CID 136960792

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

7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 136960792) has the molecular formula C50H43N9O9S and a molecular weight of 946.01 g/mol. Its IUPAC name is 7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 136960792
• Molecular Formula: C50H43N9O9S
• Molecular Weight: 946.01 g/mol
• Exact Mass: 945.29
• IUPAC Name: 7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(CO)c(/N=N/c5cc(CO)c(/N=N/c6ccc(/N=N/c7ccc8cccc(S(=O)(=O)O)c8c7)c(C)c6)cc5OC)cc4OC)ccc3c2)cc1
• InChI: InChI=1S/C50H43N9O9S/c1-29-20-36(14-19-41(29)54-53-37-10-8-30-6-5-7-49(40(30)24-37)69(63,64)65)52-56-43-25-47(67-3)46(22-32(43)27-60)59-57-44-26-48(68-4)45(23-33(44)28-61)58-55-42-18-9-31-21-35(13-17-39(31)50(42)62)51-34-11-15-38(66-2)16-12-34/h5-26,51,60-62H,27-28H2,1-4H3,(H,63,64,65)/b54-53+,56-52+,58-55+,59-57+
• InChIKey: SOGVKNIDXJAQSS-SFAQQZONSA-N
• XLogP: 13.67
• TPSA: 253.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.01
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid (CID 136960792) is 7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid.

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

The canonical SMILES for 7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid is COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(CO)c(/N=N/c5cc(CO)c(/N=N/c6ccc(/N=N/c7ccc8cccc(S(=O)(=O)O)c8c7)c(C)c6)cc5OC)cc4OC)ccc3c2)cc1.

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

The InChIKey is SOGVKNIDXJAQSS-SFAQQZONSA-N. The full InChI is InChI=1S/C50H43N9O9S/c1-29-20-36(14-19-41(29)54-53-37-10-8-30-6-5-7-49(40(30)24-37)69(63,64)65)52-56-43-25-47(67-3)46(22-32(43)27-60)59-57-44-26-48(68-4)45(23-33(44)28-61)58-55-42-18-9-31-21-35(13-17-39(31)50(42)62)51-34-11-15-38(66-2)16-12-34/h5-26,51,60-62H,27-28H2,1-4H3,(H,63,64,65)/b54-53+,56-52+,58-55+,59-57+.

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

7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 946.01 g/mol, XLogP of 13.67, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 136960792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).