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

C41H46N12O15S4 — CID 123908753

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

5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid (PubChem CID 123908753) has the molecular formula C41H46N12O15S4 and a molecular weight of 1075.16 g/mol. Its IUPAC name is 5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 123908753
• Molecular Formula: C41H46N12O15S4
• Molecular Weight: 1075.16 g/mol
• Exact Mass: 1074.21
• IUPAC Name: 5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid
• SMILES: CS(=O)(=O)c1cc(Nc2nc(Nc3cccc(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3cccc(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O
• InChI: InChI=1S/C41H46N12O15S4/c1-69(58,59)34-24-30(44-38-46-36(48-40(50-38)52(14-18-54)15-19-55)42-28-4-2-6-32(22-28)70(60,61)62)12-10-26(34)8-9-27-11-13-31(25-35(27)72(66,67)68)45-39-47-37(49-41(51-39)53(16-20-56)17-21-57)43-29-5-3-7-33(23-29)71(63,64)65/h2-13,22-25,54-57H,14-21H2,1H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,42,44,46,48,50)(H2,43,45,47,49,51)
• InChIKey: DXKNIWVUJBCDPP-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 410.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.16
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of 5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid (CID 123908753) is 5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid.

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

The canonical SMILES for 5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid is CS(=O)(=O)c1cc(Nc2nc(Nc3cccc(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3cccc(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O.

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

The InChIKey is DXKNIWVUJBCDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N12O15S4/c1-69(58,59)34-24-30(44-38-46-36(48-40(50-38)52(14-18-54)15-19-55)42-28-4-2-6-32(22-28)70(60,61)62)12-10-26(34)8-9-27-11-13-31(25-35(27)72(66,67)68)45-39-47-37(49-41(51-39)53(16-20-56)17-21-57)43-29-5-3-7-33(23-29)71(63,64)65/h2-13,22-25,54-57H,14-21H2,1H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,42,44,46,48,50)(H2,43,45,47,49,51).

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

5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1075.16 g/mol, XLogP of 1.93, 24 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 123908753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).