2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C17H24N6O8S2 — CID 58609465

About 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 58609465) has the molecular formula C17H24N6O8S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 58609465
• Molecular Formula: C17H24N6O8S2
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.11
• IUPAC Name: 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: C=Cc1ccc(Nc2nc(NCCOCCO)nc(NCCS(=O)(=O)O)n2)cc1S(=O)(=O)O
• InChI: InChI=1S/C17H24N6O8S2/c1-2-12-3-4-13(11-14(12)33(28,29)30)20-17-22-15(18-5-8-31-9-7-24)21-16(23-17)19-6-10-32(25,26)27/h2-4,11,24H,1,5-10H2,(H,25,26,27)(H,28,29,30)(H3,18,19,20,21,22,23)
• InChIKey: RMAYCAPNTBXPOA-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 212.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 58609465) is 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is C=Cc1ccc(Nc2nc(NCCOCCO)nc(NCCS(=O)(=O)O)n2)cc1S(=O)(=O)O.

What is the InChIKey of 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is RMAYCAPNTBXPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O8S2/c1-2-12-3-4-13(11-14(12)33(28,29)30)20-17-22-15(18-5-8-31-9-7-24)21-16(23-17)19-6-10-32(25,26)27/h2-4,11,24H,1,5-10H2,(H,25,26,27)(H,28,29,30)(H3,18,19,20,21,22,23).

What are the key properties of 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 504.55 g/mol, XLogP of 0.23, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 58609465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).