4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate

C20H27N3O4S — CID 19777751

IUPAC4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate
SMILESCCCCN(CCCC)c1ccc([N+]#N)cc1.O=S(=O)([O-])c1ccc(O)cc1
InChIInChI=1S/C14H22N3.C6H6O4S/c1-3-5-11-17(12-6-4-2)14-9-7-13(16-15)8-10-14;7-5-1-3-6(4-2-5)11(8,9)10/h7-10H,3-6,11-12H2,1-2H3;1-4,7H,(H,8,9,10)/q+1;/p-1
InChIKeyPZHUOBAVQOFOHY-UHFFFAOYSA-M
MW405.52 g/mol
LogP4.87
Rot. Bonds8

About 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate

4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate (PubChem CID 19777751) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate
PubChem CID19777751
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate
SMILESCCCCN(CCCC)c1ccc([N+]#N)cc1.O=S(=O)([O-])c1ccc(O)cc1
InChIInChI=1S/C14H22N3.C6H6O4S/c1-3-5-11-17(12-6-4-2)14-9-7-13(16-15)8-10-14;7-5-1-3-6(4-2-5)11(8,9)10/h7-10H,3-6,11-12H2,1-2H3;1-4,7H,(H,8,9,10)/q+1;/p-1
InChIKeyPZHUOBAVQOFOHY-UHFFFAOYSA-M
XLogP4.87
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate?
The IUPAC name of 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate (CID 19777751) is 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate.
What is the SMILES notation for 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate?
The canonical SMILES for 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate is CCCCN(CCCC)c1ccc([N+]#N)cc1.O=S(=O)([O-])c1ccc(O)cc1.
What is the InChIKey of 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate?
The InChIKey is PZHUOBAVQOFOHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N3.C6H6O4S/c1-3-5-11-17(12-6-4-2)14-9-7-13(16-15)8-10-14;7-5-1-3-6(4-2-5)11(8,9)10/h7-10H,3-6,11-12H2,1-2H3;1-4,7H,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate?
4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate has a molecular weight of 405.52 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylamino)benzenediazonium;4-hydroxybenzenesulfonate is sourced from PubChem (CID 19777751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).