2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol

C40H44N8O2S2+2 — CID 59538300

IUPAC2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol
SMILESCN(CCSSCCN(C)c1ccc(/N=N/c2cccc3c2ccc[n+]3CCO)cc1)c1ccc(/N=N/c2cccc3c2ccc[n+]3CCO)cc1
InChIInChI=1S/C40H44N8O2S2/c1-45(33-17-13-31(14-18-33)41-43-37-9-3-11-39-35(37)7-5-21-47(39)23-27-49)25-29-51-52-30-26-46(2)34-19-15-32(16-20-34)42-44-38-10-4-12-40-36(38)8-6-22-48(40)24-28-50/h3-22,49-50H,23-30H2,1-2H3/q+2
InChIKeyLEVINSSXRJZLQO-UHFFFAOYSA-N
MW732.98 g/mol
LogP8.34
Rot. Bonds17

About 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol

2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol (PubChem CID 59538300) has the molecular formula C40H44N8O2S2+2 and a molecular weight of 732.98 g/mol. Its IUPAC name is 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol
PubChem CID59538300
Molecular FormulaC40H44N8O2S2+2
Molecular Weight732.98 g/mol
Exact Mass732.30
IUPAC Name2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol
SMILESCN(CCSSCCN(C)c1ccc(/N=N/c2cccc3c2ccc[n+]3CCO)cc1)c1ccc(/N=N/c2cccc3c2ccc[n+]3CCO)cc1
InChIInChI=1S/C40H44N8O2S2/c1-45(33-17-13-31(14-18-33)41-43-37-9-3-11-39-35(37)7-5-21-47(39)23-27-49)25-29-51-52-30-26-46(2)34-19-15-32(16-20-34)42-44-38-10-4-12-40-36(38)8-6-22-48(40)24-28-50/h3-22,49-50H,23-30H2,1-2H3/q+2
InChIKeyLEVINSSXRJZLQO-UHFFFAOYSA-N
XLogP8.34
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.98
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol (CID 59538300) is 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol is CN(CCSSCCN(C)c1ccc(/N=N/c2cccc3c2ccc[n+]3CCO)cc1)c1ccc(/N=N/c2cccc3c2ccc[n+]3CCO)cc1.
What is the InChIKey of 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol?
The InChIKey is LEVINSSXRJZLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N8O2S2/c1-45(33-17-13-31(14-18-33)41-43-37-9-3-11-39-35(37)7-5-21-47(39)23-27-49)25-29-51-52-30-26-46(2)34-19-15-32(16-20-34)42-44-38-10-4-12-40-36(38)8-6-22-48(40)24-28-50/h3-22,49-50H,23-30H2,1-2H3/q+2.
What are the key properties of 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol?
2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol has a molecular weight of 732.98 g/mol, XLogP of 8.34, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol is sourced from PubChem (CID 59538300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).