2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C40H44N12O22S6 — CID 6441329

About 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 6441329) has the molecular formula C40H44N12O22S6 and a molecular weight of 1237.26 g/mol. Its IUPAC name is 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• PubChem CID: 6441329
• Molecular Formula: C40H44N12O22S6
• Molecular Weight: 1237.26 g/mol
• Exact Mass: 1236.10
• IUPAC Name: 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• SMILES: O=S(=O)(O)c1ccc(S(=O)(=O)O)c(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)c1
• InChI: InChI=1S/C40H44N12O22S6/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+
• InChIKey: IWCYXDKDGNKCFU-OWOJBTEDSA-N
• XLogP: 0.26
• TPSA: 539.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.26
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

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 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 6441329) is 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

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

The canonical SMILES for 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is O=S(=O)(O)c1ccc(S(=O)(=O)O)c(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)c1.

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

The InChIKey is IWCYXDKDGNKCFU-OWOJBTEDSA-N. The full InChI is InChI=1S/C40H44N12O22S6/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+.

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

2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 1237.26 g/mol, XLogP of 0.26, 26 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 6441329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).