2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium

C20H23N4O4S+ — CID 136707776

IUPAC2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium
SMILESC[N+](C)(C)CCS(=O)(=O)c1ccc(/N=N/c2c(O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C20H22N4O4S/c1-24(2,3)12-13-29(27,28)15-10-8-14(9-11-15)22-23-18-19(25)16-6-4-5-7-17(16)21-20(18)26/h4-11H,12-13H2,1-3H3,(H-,21,22,25,26)/p+1
InChIKeyWEMPUXYTOWQULY-UHFFFAOYSA-O
MW415.50 g/mol
LogP3.13
Rot. Bonds6

About 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium

2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium (PubChem CID 136707776) has the molecular formula C20H23N4O4S+ and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium
PubChem CID136707776
Molecular FormulaC20H23N4O4S+
Molecular Weight415.50 g/mol
Exact Mass415.14
IUPAC Name2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium
SMILESC[N+](C)(C)CCS(=O)(=O)c1ccc(/N=N/c2c(O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C20H22N4O4S/c1-24(2,3)12-13-29(27,28)15-10-8-14(9-11-15)22-23-18-19(25)16-6-4-5-7-17(16)21-20(18)26/h4-11H,12-13H2,1-3H3,(H-,21,22,25,26)/p+1
InChIKeyWEMPUXYTOWQULY-UHFFFAOYSA-O
XLogP3.13
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium?
The IUPAC name of 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium (CID 136707776) is 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium?
The canonical SMILES for 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium is C[N+](C)(C)CCS(=O)(=O)c1ccc(/N=N/c2c(O)c3ccccc3[nH]c2=O)cc1.
What is the InChIKey of 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium?
The InChIKey is WEMPUXYTOWQULY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O4S/c1-24(2,3)12-13-29(27,28)15-10-8-14(9-11-15)22-23-18-19(25)16-6-4-5-7-17(16)21-20(18)26/h4-11H,12-13H2,1-3H3,(H-,21,22,25,26)/p+1.
What are the key properties of 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium?
2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium has a molecular weight of 415.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium is sourced from PubChem (CID 136707776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).