S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate

C23H27N4O3S+ — CID 59538278

IUPACS-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate
SMILESCC(=O)SCC[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C23H27N4O3S/c1-18(30)31-17-14-27-11-3-4-21-22(5-2-6-23(21)27)25-24-19-7-9-20(10-8-19)26(12-15-28)13-16-29/h2-11,28-29H,12-17H2,1H3/q+1
InChIKeyJBJNMWLUENMYPU-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.61
Rot. Bonds10

About S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate

S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate (PubChem CID 59538278) has the molecular formula C23H27N4O3S+ and a molecular weight of 439.56 g/mol. Its IUPAC name is S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate
PubChem CID59538278
Molecular FormulaC23H27N4O3S+
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC NameS-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate
SMILESCC(=O)SCC[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C23H27N4O3S/c1-18(30)31-17-14-27-11-3-4-21-22(5-2-6-23(21)27)25-24-19-7-9-20(10-8-19)26(12-15-28)13-16-29/h2-11,28-29H,12-17H2,1H3/q+1
InChIKeyJBJNMWLUENMYPU-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'}

Analyze S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate with MolForge

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Related Compounds

N-(3-methylphenyl)-2-[2-oxo-2-(quinolin-5-ylamino)ethyl]sulfanylacetamide
CID 16323484
4-((p-(Dimethylamino)phenyl)azo)quinoline
CID 86911
N-(4-methylphenyl)-2-[2-oxo-2-(quinolin-5-ylamino)ethyl]sulfanylacetamide
CID 16233434
2-[N-(2-hydroxyethyl)-4-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]sulfanylanilino]ethanol
CID 44286499
5-((p-(Dimethylamino)phenyl)azo)quinoline
CID 87103
S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate
CID 91279239
N,N,2-trimethyl-4-(quinolin-5-yldiazenyl)aniline
CID 87089
5-((p-(Dimethylamino)phenyl)azo)-3-methylquinoline
CID 87090
5-((4-(Dimethylamino)-o-tolyl)azo)quinoline
CID 87106
4-Oxa-18-thia-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene
CID 72198049
18-Oxa-4-thia-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene
CID 72198051
Agn-PC-0NI3TT
CID 12212869

Frequently Asked Questions

What is the IUPAC name of S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate (CID 59538278) is S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate is CC(=O)SCC[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21.
What is the InChIKey of S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate?
The InChIKey is JBJNMWLUENMYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O3S/c1-18(30)31-17-14-27-11-3-4-21-22(5-2-6-23(21)27)25-24-19-7-9-20(10-8-19)26(12-15-28)13-16-29/h2-11,28-29H,12-17H2,1H3/q+1.
What are the key properties of S-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate?
S-[2-[5-[[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-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate is sourced from PubChem (CID 59538278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).