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

C36H48N12O10S2 — CID 58912155

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

5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 58912155) has the molecular formula C36H48N12O10S2 and a molecular weight of 872.99 g/mol. Its IUPAC name is 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 58912155
• Molecular Formula: C36H48N12O10S2
• Molecular Weight: 872.99 g/mol
• Exact Mass: 872.31
• IUPAC Name: 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• SMILES: CN(C)CCOc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCN(C)C)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(SOOO)c2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C36H48N12O10S2/c1-45(2)11-21-55-35-41-31(39-33(43-35)47-13-17-53-18-14-47)37-27-9-7-25(29(23-27)59-58-57-49)5-6-26-8-10-28(24-30(26)60(50,51)52)38-32-40-34(48-15-19-54-20-16-48)44-36(42-32)56-22-12-46(3)4/h5-10,23-24,49H,11-22H2,1-4H3,(H,50,51,52)(H,37,39,41,43)(H,38,40,42,44)/b6-5+
• InChIKey: HAZRJRAWSCBHFH-AATRIKPKSA-N
• XLogP: 2.94
• TPSA: 244.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.99
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 58912155) is 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is CN(C)CCOc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCN(C)C)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(SOOO)c2)nc(N2CCOCC2)n1.

What is the InChIKey of 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The InChIKey is HAZRJRAWSCBHFH-AATRIKPKSA-N. The full InChI is InChI=1S/C36H48N12O10S2/c1-45(2)11-21-55-35-41-31(39-33(43-35)47-13-17-53-18-14-47)37-27-9-7-25(29(23-27)59-58-57-49)5-6-26-8-10-28(24-30(26)60(50,51)52)38-32-40-34(48-15-19-54-20-16-48)44-36(42-32)56-22-12-46(3)4/h5-10,23-24,49H,11-22H2,1-4H3,(H,50,51,52)(H,37,39,41,43)(H,38,40,42,44)/b6-5+.

What are the key properties of 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 872.99 g/mol, XLogP of 2.94, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 58912155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).