sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate

C21H19N4NaO5S — CID 23703979

IUPACsodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate
SMILESCOc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1.[Na+]
InChIInChI=1S/C21H20N4O5S.Na/c1-14-12-20(25-23-15-4-8-17(29-2)9-5-15)21(30-3)13-19(14)24-22-16-6-10-18(11-7-16)31(26,27)28;/h4-13H,1-3H3,(H,26,27,28);/q;+1/p-1/b24-22+,25-23+;
InChIKeyDBSJKTVELUTRJM-ZDWKHXMKSA-M
MW462.46 g/mol
LogP2.75
Rot. Bonds7

About sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate

sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate (PubChem CID 23703979) has the molecular formula C21H19N4NaO5S and a molecular weight of 462.46 g/mol. Its IUPAC name is sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate
PubChem CID23703979
Molecular FormulaC21H19N4NaO5S
Molecular Weight462.46 g/mol
Exact Mass462.10
IUPAC Namesodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate
SMILESCOc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1.[Na+]
InChIInChI=1S/C21H20N4O5S.Na/c1-14-12-20(25-23-15-4-8-17(29-2)9-5-15)21(30-3)13-19(14)24-22-16-6-10-18(11-7-16)31(26,27)28;/h4-13H,1-3H3,(H,26,27,28);/q;+1/p-1/b24-22+,25-23+;
InChIKeyDBSJKTVELUTRJM-ZDWKHXMKSA-M
XLogP2.75
TPSA125.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate (CID 23703979) is sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate is COc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1.[Na+].
What is the InChIKey of sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate?
The InChIKey is DBSJKTVELUTRJM-ZDWKHXMKSA-M. The full InChI is InChI=1S/C21H20N4O5S.Na/c1-14-12-20(25-23-15-4-8-17(29-2)9-5-15)21(30-3)13-19(14)24-22-16-6-10-18(11-7-16)31(26,27)28;/h4-13H,1-3H3,(H,26,27,28);/q;+1/p-1/b24-22+,25-23+;.
What are the key properties of sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate?
sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate has a molecular weight of 462.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 23703979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).