ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium

C49H58N18O2S2+2 — CID 143776334

IUPACethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium
SMILESC=C/C=C(/N=N/c1ccc(Nc2nc(NCCO)nc(NCCSSCCNc3nc(NCCO)nc(Nc4ccc(/N=N/c5cc[n+](CC)c6ccccc56)cc4)n3)n2)cc1)c1ccccc1[NH2+]CC
InChIInChI=1S/C49H56N18O2S2/c1-4-11-41(38-12-7-9-14-40(38)50-5-2)65-63-36-20-16-34(17-21-36)55-48-59-44(51-25-30-68)57-46(61-48)53-27-32-70-71-33-28-54-47-58-45(52-26-31-69)60-49(62-47)56-35-18-22-37(23-19-35)64-66-42-24-29-67(6-3)43-15-10-8-13-39(42)43/h4,7-24,29,50,68-69H,1,5-6,25-28,30-33H2,2-3H3,(H5,51,52,53,54,55,57,58,59,60,61,62,65)/p+2/b41-11+
InChIKeyLPQZREJNZUTRNZ-ZYJOSYHBSA-P
MW995.26 g/mol
LogP8.66
Rot. Bonds28

About ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium

ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium (PubChem CID 143776334) has the molecular formula C49H58N18O2S2+2 and a molecular weight of 995.26 g/mol. Its IUPAC name is ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium.

Molecular Properties

Compound Nameethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium
PubChem CID143776334
Molecular FormulaC49H58N18O2S2+2
Molecular Weight995.26 g/mol
Exact Mass994.44
IUPAC Nameethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium
SMILESC=C/C=C(/N=N/c1ccc(Nc2nc(NCCO)nc(NCCSSCCNc3nc(NCCO)nc(Nc4ccc(/N=N/c5cc[n+](CC)c6ccccc56)cc4)n3)n2)cc1)c1ccccc1[NH2+]CC
InChIInChI=1S/C49H56N18O2S2/c1-4-11-41(38-12-7-9-14-40(38)50-5-2)65-63-36-20-16-34(17-21-36)55-48-59-44(51-25-30-68)57-46(61-48)53-27-32-70-71-33-28-54-47-58-45(52-26-31-69)60-49(62-47)56-35-18-22-37(23-19-35)64-66-42-24-29-67(6-3)43-15-10-8-13-39(42)43/h4,7-24,29,50,68-69H,1,5-6,25-28,30-33H2,2-3H3,(H5,51,52,53,54,55,57,58,59,60,61,62,65)/p+2/b41-11+
InChIKeyLPQZREJNZUTRNZ-ZYJOSYHBSA-P
XLogP8.66
TPSA259.91 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500995.26
LogP ≤ 58.66
H-Bond Donors ≤ 59
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium?
The IUPAC name of ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium (CID 143776334) is ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium.
What is the SMILES notation for ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium?
The canonical SMILES for ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium is C=C/C=C(/N=N/c1ccc(Nc2nc(NCCO)nc(NCCSSCCNc3nc(NCCO)nc(Nc4ccc(/N=N/c5cc[n+](CC)c6ccccc56)cc4)n3)n2)cc1)c1ccccc1[NH2+]CC.
What is the InChIKey of ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium?
The InChIKey is LPQZREJNZUTRNZ-ZYJOSYHBSA-P. The full InChI is InChI=1S/C49H56N18O2S2/c1-4-11-41(38-12-7-9-14-40(38)50-5-2)65-63-36-20-16-34(17-21-36)55-48-59-44(51-25-30-68)57-46(61-48)53-27-32-70-71-33-28-54-47-58-45(52-26-31-69)60-49(62-47)56-35-18-22-37(23-19-35)64-66-42-24-29-67(6-3)43-15-10-8-13-39(42)43/h4,7-24,29,50,68-69H,1,5-6,25-28,30-33H2,2-3H3,(H5,51,52,53,54,55,57,58,59,60,61,62,65)/p+2/b41-11+.
What are the key properties of ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium?
ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium has a molecular weight of 995.26 g/mol, XLogP of 8.66, 28 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium is sourced from PubChem (CID 143776334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).