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

C36H36N12O14S4 — CID 6441425

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

5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 6441425) has the molecular formula C36H36N12O14S4 and a molecular weight of 989.02 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 6441425
• Molecular Formula: C36H36N12O14S4
• Molecular Weight: 989.02 g/mol
• Exact Mass: 988.14
• IUPAC Name: 5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(Nc2nc(NCCO)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(NCCO)nc(Nc6ccc(S(=O)(=O)O)cc6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1
• InChI: InChI=1S/C36H36N12O14S4/c49-17-15-37-31-43-33(39-23-7-11-27(12-8-23)63(51,52)53)47-35(45-31)41-25-5-3-21(29(19-25)65(57,58)59)1-2-22-4-6-26(20-30(22)66(60,61)62)42-36-46-32(38-16-18-50)44-34(48-36)40-24-9-13-28(14-10-24)64(54,55)56/h1-14,19-20,49-50H,15-18H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b2-1+
• InChIKey: RISZHFKSJTUXQD-OWOJBTEDSA-N
• XLogP: 3.00
• TPSA: 407.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.02
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 6441425) is 5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

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

The canonical SMILES for 5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2nc(NCCO)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(NCCO)nc(Nc6ccc(S(=O)(=O)O)cc6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1.

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

The InChIKey is RISZHFKSJTUXQD-OWOJBTEDSA-N. The full InChI is InChI=1S/C36H36N12O14S4/c49-17-15-37-31-43-33(39-23-7-11-27(12-8-23)63(51,52)53)47-35(45-31)41-25-5-3-21(29(19-25)65(57,58)59)1-2-22-4-6-26(20-30(22)66(60,61)62)42-36-46-32(38-16-18-50)44-34(48-36)40-24-9-13-28(14-10-24)64(54,55)56/h1-14,19-20,49-50H,15-18H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b2-1+.

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

5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 989.02 g/mol, XLogP of 3.00, 20 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 6441425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).