2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol

C54H66N12O4S2+4 — CID 59538309

About 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 59538309) has the molecular formula C54H66N12O4S2+4 and a molecular weight of 1011.34 g/mol. Its IUPAC name is 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
• PubChem CID: 59538309
• Molecular Formula: C54H66N12O4S2+4
• Molecular Weight: 1011.34 g/mol
• Exact Mass: 1010.47
• IUPAC Name: 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
• SMILES: OCCN(CCO)c1ccc(/N=N/c2cc[n+](CCC[n+]3ccn(CCSSCCn4cc[n+](CCC[n+]5ccc(/N=N/c6ccc(N(CCO)CCO)cc6)c6ccccc65)c4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C54H66N12O4S2/c67-37-31-63(32-38-68)47-15-11-45(12-16-47)55-57-51-19-25-65(53-9-3-1-7-49(51)53)23-5-21-59-27-29-61(43-59)35-41-71-72-42-36-62-30-28-60(44-62)22-6-24-66-26-20-52(50-8-2-4-10-54(50)66)58-56-46-13-17-48(18-14-46)64(33-39-69)34-40-70/h1-4,7-20,25-30,43-44,67-70H,5-6,21-24,31-42H2/q+4
• InChIKey: HHCBPCDZXQRXAQ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 162.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.34
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The IUPAC name of 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 59538309) is 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol.

What is the SMILES notation for 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The canonical SMILES for 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(/N=N/c2cc[n+](CCC[n+]3ccn(CCSSCCn4cc[n+](CCC[n+]5ccc(/N=N/c6ccc(N(CCO)CCO)cc6)c6ccccc65)c4)c3)c3ccccc23)cc1.

What is the InChIKey of 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The InChIKey is HHCBPCDZXQRXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N12O4S2/c67-37-31-63(32-38-68)47-15-11-45(12-16-47)55-57-51-19-25-65(53-9-3-1-7-49(51)53)23-5-21-59-27-29-61(43-59)35-41-71-72-42-36-62-30-28-60(44-62)22-6-24-66-26-20-52(50-8-2-4-10-54(50)66)58-56-46-13-17-48(18-14-46)64(33-39-69)34-40-70/h1-4,7-20,25-30,43-44,67-70H,5-6,21-24,31-42H2/q+4.

What are the key properties of 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?

2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 1011.34 g/mol, XLogP of 7.42, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 59538309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).