3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

C54H51N9O10S — CID 136960794

About 3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136960794) has the molecular formula C54H51N9O10S and a molecular weight of 1018.12 g/mol. Its IUPAC name is 3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 136960794
• Molecular Formula: C54H51N9O10S
• Molecular Weight: 1018.12 g/mol
• Exact Mass: 1017.35
• IUPAC Name: 3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
• SMILES: CCCCOc1cc(/N=N/c2cc(OC)c(/N=N/c3cc(OC)c(/N=N/c4ccc5cc(Nc6ccc(OC)cc6)ccc5c4O)cc3CO)cc2C)c(C)cc1/N=N/c1cc2c(O)cccc2cc1S(=O)(=O)O
• InChI: InChI=1S/C54H51N9O10S/c1-7-8-20-73-52-28-43(32(3)22-46(52)61-63-48-26-40-33(10-9-11-49(40)65)25-53(48)74(67,68)69)58-57-42-27-50(71-5)45(21-31(42)2)60-59-44-29-51(72-6)47(24-35(44)30-64)62-56-41-19-12-34-23-37(15-18-39(34)54(41)66)55-36-13-16-38(70-4)17-14-36/h9-19,21-29,55,64-66H,7-8,20,30H2,1-6H3,(H,67,68,69)/b58-57+,60-59+,62-56+,63-61+
• InChIKey: HESOEBPJUYHJKX-WIMPRFOXSA-N
• XLogP: 15.37
• TPSA: 262.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.12
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of 3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (CID 136960794) is 3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

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

The canonical SMILES for 3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is CCCCOc1cc(/N=N/c2cc(OC)c(/N=N/c3cc(OC)c(/N=N/c4ccc5cc(Nc6ccc(OC)cc6)ccc5c4O)cc3CO)cc2C)c(C)cc1/N=N/c1cc2c(O)cccc2cc1S(=O)(=O)O.

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

The InChIKey is HESOEBPJUYHJKX-WIMPRFOXSA-N. The full InChI is InChI=1S/C54H51N9O10S/c1-7-8-20-73-52-28-43(32(3)22-46(52)61-63-48-26-40-33(10-9-11-49(40)65)25-53(48)74(67,68)69)58-57-42-27-50(71-5)45(21-31(42)2)60-59-44-29-51(72-6)47(24-35(44)30-64)62-56-41-19-12-34-23-37(15-18-39(34)54(41)66)55-36-13-16-38(70-4)17-14-36/h9-19,21-29,55,64-66H,7-8,20,30H2,1-6H3,(H,67,68,69)/b58-57+,60-59+,62-56+,63-61+.

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

3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 1018.12 g/mol, XLogP of 15.37, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-butoxy-4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136960794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).