5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

C44H54N14O10S2 — CID 58912179

IUPAC5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESNCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCOCCOCCN)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
InChIInChI=1S/C44H54N14O10S2/c45-17-21-63-25-27-65-23-19-47-39-53-41(49-33-7-3-1-4-8-33)57-43(55-39)51-35-15-13-31(37(29-35)69-68-67-59)11-12-32-14-16-36(30-38(32)70(60,61)62)52-44-56-40(48-20-24-66-28-26-64-22-18-46)54-42(58-44)50-34-9-5-2-6-10-34/h1-16,29-30,59H,17-28,45-46H2,(H,60,61,62)(H3,47,49,51,53,55,57)(H3,48,50,52,54,56,58)/b12-11+
InChIKeyJVNKBPAPWXOTSB-VAWYXSNFSA-N
MW1003.14 g/mol
LogP5.68
Rot. Bonds32

About 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 58912179) has the molecular formula C44H54N14O10S2 and a molecular weight of 1003.14 g/mol. Its IUPAC name is 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
PubChem CID58912179
Molecular FormulaC44H54N14O10S2
Molecular Weight1003.14 g/mol
Exact Mass1002.36
IUPAC Name5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESNCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCOCCOCCN)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
InChIInChI=1S/C44H54N14O10S2/c45-17-21-63-25-27-65-23-19-47-39-53-41(49-33-7-3-1-4-8-33)57-43(55-39)51-35-15-13-31(37(29-35)69-68-67-59)11-12-32-14-16-36(30-38(32)70(60,61)62)52-44-56-40(48-20-24-66-28-26-64-22-18-46)54-42(58-44)50-34-9-5-2-6-10-34/h1-16,29-30,59H,17-28,45-46H2,(H,60,61,62)(H3,47,49,51,53,55,57)(H3,48,50,52,54,56,58)/b12-11+
InChIKeyJVNKBPAPWXOTSB-VAWYXSNFSA-N
XLogP5.68
TPSA331.54 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001003.14
LogP ≤ 55.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 58912179) is 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is NCCOCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCOCCOCCN)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1.
What is the InChIKey of 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is JVNKBPAPWXOTSB-VAWYXSNFSA-N. The full InChI is InChI=1S/C44H54N14O10S2/c45-17-21-63-25-27-65-23-19-47-39-53-41(49-33-7-3-1-4-8-33)57-43(55-39)51-35-15-13-31(37(29-35)69-68-67-59)11-12-32-14-16-36(30-38(32)70(60,61)62)52-44-56-40(48-20-24-66-28-26-64-22-18-46)54-42(58-44)50-34-9-5-2-6-10-34/h1-16,29-30,59H,17-28,45-46H2,(H,60,61,62)(H3,47,49,51,53,55,57)(H3,48,50,52,54,56,58)/b12-11+.
What are the key properties of 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1003.14 g/mol, XLogP of 5.68, 32 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 58912179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).