sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate

C21H19N4NaO6S — CID 135764914

IUPACsodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate
SMILESCc1cc(/N=N/c2ccc(O)cc2)ccc1/N=N/c1ccc(OCCOS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H20N4O6S.Na/c1-15-14-18(24-22-16-2-7-19(26)8-3-16)6-11-21(15)25-23-17-4-9-20(10-5-17)30-12-13-31-32(27,28)29;/h2-11,14,26H,12-13H2,1H3,(H,27,28,29);/q;+1/p-1/b24-22+,25-23+;
InChIKeyPNNSBILZHIFIEK-ZDWKHXMKSA-M
MW478.46 g/mol
LogP2.39
Rot. Bonds9

About sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate

sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate (PubChem CID 135764914) has the molecular formula C21H19N4NaO6S and a molecular weight of 478.46 g/mol. Its IUPAC name is sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate
PubChem CID135764914
Molecular FormulaC21H19N4NaO6S
Molecular Weight478.46 g/mol
Exact Mass478.09
IUPAC Namesodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate
SMILESCc1cc(/N=N/c2ccc(O)cc2)ccc1/N=N/c1ccc(OCCOS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H20N4O6S.Na/c1-15-14-18(24-22-16-2-7-19(26)8-3-16)6-11-21(15)25-23-17-4-9-20(10-5-17)30-12-13-31-32(27,28)29;/h2-11,14,26H,12-13H2,1H3,(H,27,28,29);/q;+1/p-1/b24-22+,25-23+;
InChIKeyPNNSBILZHIFIEK-ZDWKHXMKSA-M
XLogP2.39
TPSA145.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate?
The IUPAC name of sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate (CID 135764914) is sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate.
What is the SMILES notation for sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate?
The canonical SMILES for sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate is Cc1cc(/N=N/c2ccc(O)cc2)ccc1/N=N/c1ccc(OCCOS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate?
The InChIKey is PNNSBILZHIFIEK-ZDWKHXMKSA-M. The full InChI is InChI=1S/C21H20N4O6S.Na/c1-15-14-18(24-22-16-2-7-19(26)8-3-16)6-11-21(15)25-23-17-4-9-20(10-5-17)30-12-13-31-32(27,28)29;/h2-11,14,26H,12-13H2,1H3,(H,27,28,29);/q;+1/p-1/b24-22+,25-23+;.
What are the key properties of sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate?
sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate has a molecular weight of 478.46 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl sulfate is sourced from PubChem (CID 135764914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).