2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol

C42H48N8O4S2+2 — CID 59538316

IUPAC2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(/N=N/c2cc[n+](CCSSCC[n+]3ccc(/N=N/c4ccc(N(CCO)CCO)cc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C42H48N8O4S2/c51-27-21-47(22-28-52)35-13-9-33(10-14-35)43-45-39-17-19-49(41-7-3-1-5-37(39)41)25-31-55-56-32-26-50-20-18-40(38-6-2-4-8-42(38)50)46-44-34-11-15-36(16-12-34)48(23-29-53)24-30-54/h1-20,51-54H,21-32H2/q+2
InChIKeyRMNUXEKRNRBXBK-UHFFFAOYSA-N
MW793.03 g/mol
LogP7.06
Rot. Bonds21

About 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 59538316) has the molecular formula C42H48N8O4S2+2 and a molecular weight of 793.03 g/mol. Its IUPAC name is 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID59538316
Molecular FormulaC42H48N8O4S2+2
Molecular Weight793.03 g/mol
Exact Mass792.32
IUPAC Name2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(/N=N/c2cc[n+](CCSSCC[n+]3ccc(/N=N/c4ccc(N(CCO)CCO)cc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C42H48N8O4S2/c51-27-21-47(22-28-52)35-13-9-33(10-14-35)43-45-39-17-19-49(41-7-3-1-5-37(39)41)25-31-55-56-32-26-50-20-18-40(38-6-2-4-8-42(38)50)46-44-34-11-15-36(16-12-34)48(23-29-53)24-30-54/h1-20,51-54H,21-32H2/q+2
InChIKeyRMNUXEKRNRBXBK-UHFFFAOYSA-N
XLogP7.06
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.03
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 59538316) is 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(/N=N/c2cc[n+](CCSSCC[n+]3ccc(/N=N/c4ccc(N(CCO)CCO)cc4)c4ccccc43)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is RMNUXEKRNRBXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N8O4S2/c51-27-21-47(22-28-52)35-13-9-33(10-14-35)43-45-39-17-19-49(41-7-3-1-5-37(39)41)25-31-55-56-32-26-50-20-18-40(38-6-2-4-8-42(38)50)46-44-34-11-15-36(16-12-34)48(23-29-53)24-30-54/h1-20,51-54H,21-32H2/q+2.
What are the key properties of 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 793.03 g/mol, XLogP of 7.06, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 59538316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).