5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C28H34N10O10S2 — CID 21118402

About 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 21118402) has the molecular formula C28H34N10O10S2 and a molecular weight of 734.77 g/mol. Its IUPAC name is 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 21118402
• Molecular Formula: C28H34N10O10S2
• Molecular Weight: 734.77 g/mol
• Exact Mass: 734.19
• IUPAC Name: 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: COc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(N(C)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(C)CCO)n1
• InChI: InChI=1S/C28H34N10O10S2/c1-37(11-13-39)25-31-23(33-27(35-25)47-3)29-19-9-7-17(21(15-19)49(41,42)43)5-6-18-8-10-20(16-22(18)50(44,45)46)30-24-32-26(38(2)12-14-40)36-28(34-24)48-4/h5-10,15-16,39-40H,11-14H2,1-4H3,(H,41,42,43)(H,44,45,46)(H,29,31,33,35)(H,30,32,34,36)/b6-5+
• InChIKey: WHWNVTZCOSXTAW-AATRIKPKSA-N
• XLogP: 1.08
• TPSA: 275.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.77
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 21118402) is 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is COc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(N(C)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(C)CCO)n1.

What is the InChIKey of 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is WHWNVTZCOSXTAW-AATRIKPKSA-N. The full InChI is InChI=1S/C28H34N10O10S2/c1-37(11-13-39)25-31-23(33-27(35-25)47-3)29-19-9-7-17(21(15-19)49(41,42)43)5-6-18-8-10-20(16-22(18)50(44,45)46)30-24-32-26(38(2)12-14-40)36-28(34-24)48-4/h5-10,15-16,39-40H,11-14H2,1-4H3,(H,41,42,43)(H,44,45,46)(H,29,31,33,35)(H,30,32,34,36)/b6-5+.

What are the key properties of 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 734.77 g/mol, XLogP of 1.08, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 21118402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).