2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

C46H54N10O6S2+2 — CID 59538326

IUPAC2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESO=C(C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21)NCCSSCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C46H52N10O6S2/c57-27-23-53(24-28-58)37-15-11-35(12-16-37)49-51-41-7-1-9-43-39(41)5-3-21-55(43)33-45(61)47-19-31-63-64-32-20-48-46(62)34-56-22-4-6-40-42(8-2-10-44(40)56)52-50-36-13-17-38(18-14-36)54(25-29-59)26-30-60/h1-18,21-22,57-60H,19-20,23-34H2/p+2
InChIKeyLYWAOJGAUJRLFV-UHFFFAOYSA-P
MW907.14 g/mol
LogP5.29
Rot. Bonds25

About 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (PubChem CID 59538326) has the molecular formula C46H54N10O6S2+2 and a molecular weight of 907.14 g/mol. Its IUPAC name is 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
PubChem CID59538326
Molecular FormulaC46H54N10O6S2+2
Molecular Weight907.14 g/mol
Exact Mass906.37
IUPAC Name2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESO=C(C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21)NCCSSCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C46H52N10O6S2/c57-27-23-53(24-28-58)37-15-11-35(12-16-37)49-51-41-7-1-9-43-39(41)5-3-21-55(43)33-45(61)47-19-31-63-64-32-20-48-46(62)34-56-22-4-6-40-42(8-2-10-44(40)56)52-50-36-13-17-38(18-14-36)54(25-29-59)26-30-60/h1-18,21-22,57-60H,19-20,23-34H2/p+2
InChIKeyLYWAOJGAUJRLFV-UHFFFAOYSA-P
XLogP5.29
TPSA202.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500907.14
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The IUPAC name of 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (CID 59538326) is 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is O=C(C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21)NCCSSCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21.
What is the InChIKey of 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The InChIKey is LYWAOJGAUJRLFV-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H52N10O6S2/c57-27-23-53(24-28-58)37-15-11-35(12-16-37)49-51-41-7-1-9-43-39(41)5-3-21-55(43)33-45(61)47-19-31-63-64-32-20-48-46(62)34-56-22-4-6-40-42(8-2-10-44(40)56)52-50-36-13-17-38(18-14-36)54(25-29-59)26-30-60/h1-18,21-22,57-60H,19-20,23-34H2/p+2.
What are the key properties of 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide has a molecular weight of 907.14 g/mol, XLogP of 5.29, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is sourced from PubChem (CID 59538326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).