disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate

C38H37N11Na2O8S2 — CID 23659145

About disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate

disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 23659145) has the molecular formula C38H37N11Na2O8S2 and a molecular weight of 885.90 g/mol. Its IUPAC name is disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
• PubChem CID: 23659145
• Molecular Formula: C38H37N11Na2O8S2
• Molecular Weight: 885.90 g/mol
• Exact Mass: 885.21
• IUPAC Name: disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
• SMILES: CN(CCO)c1nc(Nc2ccc(-c3nc(Nc4ccccc4)nc(N(C)CCO)n3)cc2)nc(Nc2ccc(/C=C/c3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
• InChI: InChI=1S/C38H39N11O8S2.2Na/c1-48(20-22-50)37-43-33(42-34(45-37)39-28-9-4-3-5-10-28)27-15-17-29(18-16-27)40-35-44-36(47-38(46-35)49(2)21-23-51)41-30-19-14-26(32(24-30)59(55,56)57)13-12-25-8-6-7-11-31(25)58(52,53)54;;/h3-19,24,50-51H,20-23H2,1-2H3,(H,52,53,54)(H,55,56,57)(H,39,42,43,45)(H2,40,41,44,46,47);;/q;2*+1/p-2/b13-12+
• InChIKey: MMZREOUTQWXULM-HPAIREQNSA-L
• XLogP: -2.20
• TPSA: 274.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.90
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?

The IUPAC name of disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 23659145) is disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate.

What is the SMILES notation for disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?

The canonical SMILES for disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate is CN(CCO)c1nc(Nc2ccc(-c3nc(Nc4ccccc4)nc(N(C)CCO)n3)cc2)nc(Nc2ccc(/C=C/c3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].

What is the InChIKey of disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?

The InChIKey is MMZREOUTQWXULM-HPAIREQNSA-L. The full InChI is InChI=1S/C38H39N11O8S2.2Na/c1-48(20-22-50)37-43-33(42-34(45-37)39-28-9-4-3-5-10-28)27-15-17-29(18-16-27)40-35-44-36(47-38(46-35)49(2)21-23-51)41-30-19-14-26(32(24-30)59(55,56)57)13-12-25-8-6-7-11-31(25)58(52,53)54;;/h3-19,24,50-51H,20-23H2,1-2H3,(H,52,53,54)(H,55,56,57)(H,39,42,43,45)(H2,40,41,44,46,47);;/q;2*+1/p-2/b13-12+;;.

What are the key properties of disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?

disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 885.90 g/mol, XLogP of -2.20, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4-[4-[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]anilino]-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 23659145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).