4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C28H34N10O10S2 — CID 90979545

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

4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 90979545) has the molecular formula C28H34N10O10S2 and a molecular weight of 734.77 g/mol. Its IUPAC name is 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 90979545
• Molecular Formula: C28H34N10O10S2
• Molecular Weight: 734.77 g/mol
• Exact Mass: 734.19
• IUPAC Name: 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(Nc2nc(C=Cc3nc(Nc4ccc(S(=O)(=O)O)cc4)nc(N(CCO)CCO)n3)nc(N(CCO)CCO)n2)cc1
• InChI: InChI=1S/C28H34N10O10S2/c39-15-11-37(12-16-40)27-33-23(31-25(35-27)29-19-1-5-21(6-2-19)49(43,44)45)9-10-24-32-26(36-28(34-24)38(13-17-41)14-18-42)30-20-3-7-22(8-4-20)50(46,47)48/h1-10,39-42H,11-18H2,(H,43,44,45)(H,46,47,48)(H,29,31,33,35)(H,30,32,34,36)
• InChIKey: XLXQPCMTCRZTNY-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 297.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.77
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 90979545) is 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

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

The canonical SMILES for 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2nc(C=Cc3nc(Nc4ccc(S(=O)(=O)O)cc4)nc(N(CCO)CCO)n3)nc(N(CCO)CCO)n2)cc1.

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

The InChIKey is XLXQPCMTCRZTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O10S2/c39-15-11-37(12-16-40)27-33-23(31-25(35-27)29-19-1-5-21(6-2-19)49(43,44)45)9-10-24-32-26(36-28(34-24)38(13-17-41)14-18-42)30-20-3-7-22(8-4-20)50(46,47)48/h1-10,39-42H,11-18H2,(H,43,44,45)(H,46,47,48)(H,29,31,33,35)(H,30,32,34,36).

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

4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 734.77 g/mol, XLogP of -0.21, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 90979545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).