2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol

C21H25N4O2S+ — CID 59538292

IUPAC2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol
SMILESOCCN(CCO)c1ccc(/N=N/c2cc[n+](CCS)c3ccccc23)cc1
InChIInChI=1S/C21H24N4O2S/c26-14-11-24(12-15-27)18-7-5-17(6-8-18)22-23-20-9-10-25(13-16-28)21-4-2-1-3-19(20)21/h1-10,26-27H,11-16H2/p+1
InChIKeyOKRUBOMAPSHPGN-UHFFFAOYSA-O
MW397.52 g/mol
LogP3.26
Rot. Bonds9

About 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol

2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol (PubChem CID 59538292) has the molecular formula C21H25N4O2S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol
PubChem CID59538292
Molecular FormulaC21H25N4O2S+
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC Name2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol
SMILESOCCN(CCO)c1ccc(/N=N/c2cc[n+](CCS)c3ccccc23)cc1
InChIInChI=1S/C21H24N4O2S/c26-14-11-24(12-15-27)18-7-5-17(6-8-18)22-23-20-9-10-25(13-16-28)21-4-2-1-3-19(20)21/h1-10,26-27H,11-16H2/p+1
InChIKeyOKRUBOMAPSHPGN-UHFFFAOYSA-O
XLogP3.26
TPSA72.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol (CID 59538292) is 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol is OCCN(CCO)c1ccc(/N=N/c2cc[n+](CCS)c3ccccc23)cc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol?
The InChIKey is OKRUBOMAPSHPGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2S/c26-14-11-24(12-15-27)18-7-5-17(6-8-18)22-23-20-9-10-25(13-16-28)21-4-2-1-3-19(20)21/h1-10,26-27H,11-16H2/p+1.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol?
2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol has a molecular weight of 397.52 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-[[1-(2-sulfanylethyl)quinolin-1-ium-4-yl]diazenyl]anilino]ethanol is sourced from PubChem (CID 59538292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).