sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C30H28N4NaO8S2+ — CID 54603156

IUPACsodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.[Na+]
InChIInChI=1S/C30H28N4O8S2.Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);/q;+1/b6-5+,33-31+,34-32+;
InChIKeyUAWGEYZZCKAPHY-ZOAKUATHSA-N
MW659.70 g/mol
LogP4.98
Rot. Bonds12

About sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 54603156) has the molecular formula C30H28N4NaO8S2+ and a molecular weight of 659.70 g/mol. Its IUPAC name is sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID54603156
Molecular FormulaC30H28N4NaO8S2+
Molecular Weight659.70 g/mol
Exact Mass659.12
IUPAC Namesodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.[Na+]
InChIInChI=1S/C30H28N4O8S2.Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);/q;+1/b6-5+,33-31+,34-32+;
InChIKeyUAWGEYZZCKAPHY-ZOAKUATHSA-N
XLogP4.98
TPSA176.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.70
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 54603156) is sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.[Na+].
What is the InChIKey of sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is UAWGEYZZCKAPHY-ZOAKUATHSA-N. The full InChI is InChI=1S/C30H28N4O8S2.Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);/q;+1/b6-5+,33-31+,34-32+;.
What are the key properties of sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 659.70 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 54603156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).