2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol

C48H54N18O2S2+2 — CID 59538321

IUPAC2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESCC[n+]1ccc(/N=N/c2ccc(Nc3nc(NCCO)nc(NCCSSCCNc4nc(NCCO)nc(Nc5ccc(/N=N/c6cc[n+](CC)c7ccccc67)cc5)n4)n3)cc2)c2ccccc21
InChIInChI=1S/C48H52N18O2S2/c1-3-65-27-21-39(37-9-5-7-11-41(37)65)63-61-35-17-13-33(14-18-35)53-47-57-43(49-23-29-67)55-45(59-47)51-25-31-69-70-32-26-52-46-56-44(50-24-30-68)58-48(60-46)54-34-15-19-36(20-16-34)62-64-40-22-28-66(4-2)42-12-8-6-10-38(40)42/h5-22,27-28,67-68H,3-4,23-26,29-32H2,1-2H3,(H4,49,50,51,52,55,56,57,58,59,60)/p+2
InChIKeyBGWUKVPNFOBOCY-UHFFFAOYSA-P
MW979.22 g/mol
LogP9.01
Rot. Bonds25

About 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 59538321) has the molecular formula C48H54N18O2S2+2 and a molecular weight of 979.22 g/mol. Its IUPAC name is 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID59538321
Molecular FormulaC48H54N18O2S2+2
Molecular Weight979.22 g/mol
Exact Mass978.41
IUPAC Name2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESCC[n+]1ccc(/N=N/c2ccc(Nc3nc(NCCO)nc(NCCSSCCNc4nc(NCCO)nc(Nc5ccc(/N=N/c6cc[n+](CC)c7ccccc67)cc5)n4)n3)cc2)c2ccccc21
InChIInChI=1S/C48H52N18O2S2/c1-3-65-27-21-39(37-9-5-7-11-41(37)65)63-61-35-17-13-33(14-18-35)53-47-57-43(49-23-29-67)55-45(59-47)51-25-31-69-70-32-26-52-46-56-44(50-24-30-68)58-48(60-46)54-34-15-19-36(20-16-34)62-64-40-22-28-66(4-2)42-12-8-6-10-38(40)42/h5-22,27-28,67-68H,3-4,23-26,29-32H2,1-2H3,(H4,49,50,51,52,55,56,57,58,59,60)/p+2
InChIKeyBGWUKVPNFOBOCY-UHFFFAOYSA-P
XLogP9.01
TPSA247.18 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500979.22
LogP ≤ 59.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 59538321) is 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is CC[n+]1ccc(/N=N/c2ccc(Nc3nc(NCCO)nc(NCCSSCCNc4nc(NCCO)nc(Nc5ccc(/N=N/c6cc[n+](CC)c7ccccc67)cc5)n4)n3)cc2)c2ccccc21.
What is the InChIKey of 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is BGWUKVPNFOBOCY-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H52N18O2S2/c1-3-65-27-21-39(37-9-5-7-11-41(37)65)63-61-35-17-13-33(14-18-35)53-47-57-43(49-23-29-67)55-45(59-47)51-25-31-69-70-32-26-52-46-56-44(50-24-30-68)58-48(60-46)54-34-15-19-36(20-16-34)62-64-40-22-28-66(4-2)42-12-8-6-10-38(40)42/h5-22,27-28,67-68H,3-4,23-26,29-32H2,1-2H3,(H4,49,50,51,52,55,56,57,58,59,60)/p+2.
What are the key properties of 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 979.22 g/mol, XLogP of 9.01, 25 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 59538321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).