S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate

C23H27N4O3S+ — CID 59538303

IUPACS-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate
SMILESCC(=O)SCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21
InChIInChI=1S/C23H27N4O3S/c1-18(30)31-17-14-27-11-10-22(21-4-2-3-5-23(21)27)25-24-19-6-8-20(9-7-19)26(12-15-28)13-16-29/h2-11,28-29H,12-17H2,1H3/q+1
InChIKeyLMUDGLXZJOFOGA-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.61
Rot. Bonds10

About S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate

S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate (PubChem CID 59538303) has the molecular formula C23H27N4O3S+ and a molecular weight of 439.56 g/mol. Its IUPAC name is S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate
PubChem CID59538303
Molecular FormulaC23H27N4O3S+
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC NameS-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate
SMILESCC(=O)SCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21
InChIInChI=1S/C23H27N4O3S/c1-18(30)31-17-14-27-11-10-22(21-4-2-3-5-23(21)27)25-24-19-6-8-20(9-7-19)26(12-15-28)13-16-29/h2-11,28-29H,12-17H2,1H3/q+1
InChIKeyLMUDGLXZJOFOGA-UHFFFAOYSA-N
XLogP3.61
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate (CID 59538303) is S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate is CC(=O)SCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.
What is the InChIKey of S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate?
The InChIKey is LMUDGLXZJOFOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O3S/c1-18(30)31-17-14-27-11-10-22(21-4-2-3-5-23(21)27)25-24-19-6-8-20(9-7-19)26(12-15-28)13-16-29/h2-11,28-29H,12-17H2,1H3/q+1.
What are the key properties of S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate?
S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate has a molecular weight of 439.56 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate is sourced from PubChem (CID 59538303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).