3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C55H84N2O25S3 — CID 159022125

IUPAC3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESO=C(CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C55H84N2O25S3/c58-51(47-13-15-50(16-14-47)57-56-49-9-2-1-3-10-49)11-4-17-69-22-24-71-26-28-73-30-32-75-34-36-77-38-40-79-41-39-78-37-35-76-33-31-74-29-27-72-25-23-70-18-5-12-52(59)48-45-53(80-19-6-42-83(60,61)62)55(82-21-8-44-85(66,67)68)54(46-48)81-20-7-43-84(63,64)65/h1-3,9-10,13-16,45-46H,4-8,11-12,17-44H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b57-56+
InChIKeyJTVFPOHLWNMQRS-ZKYIHRRISA-N
MW1269.47 g/mol
LogP5.88
Rot. Bonds57

About 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 159022125) has the molecular formula C55H84N2O25S3 and a molecular weight of 1269.47 g/mol. Its IUPAC name is 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID159022125
Molecular FormulaC55H84N2O25S3
Molecular Weight1269.47 g/mol
Exact Mass1268.45
IUPAC Name3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESO=C(CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C55H84N2O25S3/c58-51(47-13-15-50(16-14-47)57-56-49-9-2-1-3-10-49)11-4-17-69-22-24-71-26-28-73-30-32-75-34-36-77-38-40-79-41-39-78-37-35-76-33-31-74-29-27-72-25-23-70-18-5-12-52(59)48-45-53(80-19-6-42-83(60,61)62)55(82-21-8-44-85(66,67)68)54(46-48)81-20-7-43-84(63,64)65/h1-3,9-10,13-16,45-46H,4-8,11-12,17-44H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b57-56+
InChIKeyJTVFPOHLWNMQRS-ZKYIHRRISA-N
XLogP5.88
TPSA351.19 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds57
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.47
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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'}

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Related Compounds

3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid
CID 159165135
3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 158164860
3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid
CID 139335958
3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
CID 59319169
3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
CID 58203236
4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 139335910
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628139
3-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628125
4-phenyldiazenylbenzoic acid
CID 15276
4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride
CID 71412332
4-(2-bromophenoxy)-1-phenylbutan-1-one
CID 60644532

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 159022125) is 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is O=C(CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is JTVFPOHLWNMQRS-ZKYIHRRISA-N. The full InChI is InChI=1S/C55H84N2O25S3/c58-51(47-13-15-50(16-14-47)57-56-49-9-2-1-3-10-49)11-4-17-69-22-24-71-26-28-73-30-32-75-34-36-77-38-40-79-41-39-78-37-35-76-33-31-74-29-27-72-25-23-70-18-5-12-52(59)48-45-53(80-19-6-42-83(60,61)62)55(82-21-8-44-85(66,67)68)54(46-48)81-20-7-43-84(63,64)65/h1-3,9-10,13-16,45-46H,4-8,11-12,17-44H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b57-56+.
What are the key properties of 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 1269.47 g/mol, XLogP of 5.88, 57 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 159022125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).