sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate

C16H18N3NaO3S — CID 23676309

IUPACsodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C16H19N3O3S.Na/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;/h5-12H,3-4H2,1-2H3,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyYZORUOZKRBVLEG-ZAGWXBKKSA-M
MW355.40 g/mol
LogP0.86
Rot. Bonds6

About sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate

sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 23676309) has the molecular formula C16H18N3NaO3S and a molecular weight of 355.40 g/mol. Its IUPAC name is sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID23676309
Molecular FormulaC16H18N3NaO3S
Molecular Weight355.40 g/mol
Exact Mass355.10
IUPAC Namesodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C16H19N3O3S.Na/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;/h5-12H,3-4H2,1-2H3,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyYZORUOZKRBVLEG-ZAGWXBKKSA-M
XLogP0.86
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate (CID 23676309) is sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate is CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is YZORUOZKRBVLEG-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H19N3O3S.Na/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;/h5-12H,3-4H2,1-2H3,(H,20,21,22);/q;+1/p-1/b18-17+;.
What are the key properties of sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate?
sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 355.40 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 23676309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).