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

C22H22LiN5O3S — CID 23674277

IUPAClithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[Li+]
InChIInChI=1S/C22H23N5O3S.Li/c1-3-27(4-2)21-13-9-19(10-14-21)25-23-17-5-7-18(8-6-17)24-26-20-11-15-22(16-12-20)31(28,29)30;/h5-16H,3-4H2,1-2H3,(H,28,29,30);/q;+1/p-1/b25-23+,26-24+;
InChIKeyXHJGMLSNEAAFDN-MVAKMUFYSA-M
MW443.46 g/mol
LogP3.27
Rot. Bonds8

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

lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate (PubChem CID 23674277) has the molecular formula C22H22LiN5O3S and a molecular weight of 443.46 g/mol. Its IUPAC name is lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namelithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
PubChem CID23674277
Molecular FormulaC22H22LiN5O3S
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Namelithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[Li+]
InChIInChI=1S/C22H23N5O3S.Li/c1-3-27(4-2)21-13-9-19(10-14-21)25-23-17-5-7-18(8-6-17)24-26-20-11-15-22(16-12-20)31(28,29)30;/h5-16H,3-4H2,1-2H3,(H,28,29,30);/q;+1/p-1/b25-23+,26-24+;
InChIKeyXHJGMLSNEAAFDN-MVAKMUFYSA-M
XLogP3.27
TPSA109.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate?
The IUPAC name of lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate (CID 23674277) is lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate is CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[Li+].
What is the InChIKey of lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate?
The InChIKey is XHJGMLSNEAAFDN-MVAKMUFYSA-M. The full InChI is InChI=1S/C22H23N5O3S.Li/c1-3-27(4-2)21-13-9-19(10-14-21)25-23-17-5-7-18(8-6-17)24-26-20-11-15-22(16-12-20)31(28,29)30;/h5-16H,3-4H2,1-2H3,(H,28,29,30);/q;+1/p-1/b25-23+,26-24+;.
What are the key properties of lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate?
lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate has a molecular weight of 443.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 23674277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).