3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid

C55H53N9O9S2 — CID 136960775

About 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid

3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid (PubChem CID 136960775) has the molecular formula C55H53N9O9S2 and a molecular weight of 1048.22 g/mol. Its IUPAC name is 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid
• PubChem CID: 136960775
• Molecular Formula: C55H53N9O9S2
• Molecular Weight: 1048.22 g/mol
• Exact Mass: 1047.34
• IUPAC Name: 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid
• SMILES: Cc1cc(/N=N/c2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc5cc(Nc6ccccc6)ccc5c4O)cc3C)cc2C)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc2c(OCCCS(=O)(=O)O)cccc2c1
• InChI: InChI=1S/C55H53N9O9S2/c1-34-27-48(35(2)26-47(34)60-58-46-21-16-40-31-42(17-20-45(40)55(46)65)56-41-13-7-6-8-14-41)61-62-49-28-37(4)50(29-36(49)3)63-64-52-30-38(5)51(33-54(52)73-23-11-25-75(69,70)71)59-57-43-18-19-44-39(32-43)12-9-15-53(44)72-22-10-24-74(66,67)68/h6-9,12-21,26-33,56,65H,10-11,22-25H2,1-5H3,(H,66,67,68)(H,69,70,71)/b59-57+,60-58+,62-61+,64-63+
• InChIKey: PEGDMIBFPAGMBX-OVCWPMGDSA-N
• XLogP: 15.96
• TPSA: 258.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.22
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid?

The IUPAC name of 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid (CID 136960775) is 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid is Cc1cc(/N=N/c2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc5cc(Nc6ccccc6)ccc5c4O)cc3C)cc2C)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc2c(OCCCS(=O)(=O)O)cccc2c1.

What is the InChIKey of 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid?

The InChIKey is PEGDMIBFPAGMBX-OVCWPMGDSA-N. The full InChI is InChI=1S/C55H53N9O9S2/c1-34-27-48(35(2)26-47(34)60-58-46-21-16-40-31-42(17-20-45(40)55(46)65)56-41-13-7-6-8-14-41)61-62-49-28-37(4)50(29-36(49)3)63-64-52-30-38(5)51(33-54(52)73-23-11-25-75(69,70)71)59-57-43-18-19-44-39(32-43)12-9-15-53(44)72-22-10-24-74(66,67)68/h6-9,12-21,26-33,56,65H,10-11,22-25H2,1-5H3,(H,66,67,68)(H,69,70,71)/b59-57+,60-58+,62-61+,64-63+.

What are the key properties of 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid?

3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid has a molecular weight of 1048.22 g/mol, XLogP of 15.96, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 136960775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).