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

C28H33N11O14S4 — CID 173486427

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

5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 173486427) has the molecular formula C28H33N11O14S4 and a molecular weight of 875.90 g/mol. Its IUPAC name is 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 173486427
• Molecular Formula: C28H33N11O14S4
• Molecular Weight: 875.90 g/mol
• Exact Mass: 875.11
• IUPAC Name: 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)CCNc1ncnc(Nc2ccc(C=Cc3ccc(Nc4nc(N=CCSOOO)nc(NCCOCCO)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
• InChI: InChI=1S/C28H33N11O14S4/c40-10-12-49-11-7-29-25-37-26(30-8-13-54-52-50-41)39-28(38-25)35-21-6-4-19(23(16-21)57(46,47)48)2-1-18-3-5-20(15-22(18)55-53-51-42)34-27-33-17-32-24(36-27)31-9-14-56(43,44)45/h1-6,8,15-17,40-42H,7,9-14H2,(H,43,44,45)(H,46,47,48)(H2,29,35,37,38,39)(H2,31,32,33,34,36)
• InChIKey: ANBSLWKCXLQKIP-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 353.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.90
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 173486427) is 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

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

The canonical SMILES for 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)CCNc1ncnc(Nc2ccc(C=Cc3ccc(Nc4nc(N=CCSOOO)nc(NCCOCCO)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1.

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

The InChIKey is ANBSLWKCXLQKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N11O14S4/c40-10-12-49-11-7-29-25-37-26(30-8-13-54-52-50-41)39-28(38-25)35-21-6-4-19(23(16-21)57(46,47)48)2-1-18-3-5-20(15-22(18)55-53-51-42)34-27-33-17-32-24(36-27)31-9-14-56(43,44)45/h1-6,8,15-17,40-42H,7,9-14H2,(H,43,44,45)(H,46,47,48)(H2,29,35,37,38,39)(H2,31,32,33,34,36).

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

5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 875.90 g/mol, XLogP of 2.88, 25 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 173486427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).