[5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite

C37H39N13O7S2 — CID 58520712

About [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite

[5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite (PubChem CID 58520712) has the molecular formula C37H39N13O7S2 and a molecular weight of 841.94 g/mol. Its IUPAC name is [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite.

Molecular Properties

• Compound Name: [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
• PubChem CID: 58520712
• Molecular Formula: C37H39N13O7S2
• Molecular Weight: 841.94 g/mol
• Exact Mass: 841.25
• IUPAC Name: [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
• SMILES: CNCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCO)nc(Nc5ccccc5)n4)cc3OS(=O)O)c(OS(=O)O)c2)n1
• InChI: InChI=1S/C37H39N13O7S2/c1-38-18-19-39-32-45-34(41-26-8-4-2-5-9-26)49-36(46-32)43-28-16-14-24(30(22-28)56-58(52)53)12-13-25-15-17-29(23-31(25)57-59(54)55)44-37-48-33(40-20-21-51)47-35(50-37)42-27-10-6-3-7-11-27/h2-17,22-23,38,51H,18-21H2,1H3,(H,52,53)(H,54,55)(H3,39,41,43,45,46,49)(H3,40,42,44,47,48,50)/b13-12+
• InChIKey: QPPHUOYGEGSQFX-OUKQBFOZSA-N
• XLogP: 5.27
• TPSA: 274.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	841.94
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite?

The IUPAC name of [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite (CID 58520712) is [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite.

What is the SMILES notation for [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite?

The canonical SMILES for [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite is CNCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCO)nc(Nc5ccccc5)n4)cc3OS(=O)O)c(OS(=O)O)c2)n1.

What is the InChIKey of [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite?

The InChIKey is QPPHUOYGEGSQFX-OUKQBFOZSA-N. The full InChI is InChI=1S/C37H39N13O7S2/c1-38-18-19-39-32-45-34(41-26-8-4-2-5-9-26)49-36(46-32)43-28-16-14-24(30(22-28)56-58(52)53)12-13-25-15-17-29(23-31(25)57-59(54)55)44-37-48-33(40-20-21-51)47-35(50-37)42-27-10-6-3-7-11-27/h2-17,22-23,38,51H,18-21H2,1H3,(H,52,53)(H,54,55)(H3,39,41,43,45,46,49)(H3,40,42,44,47,48,50)/b13-12+.

What are the key properties of [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite?

[5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite has a molecular weight of 841.94 g/mol, XLogP of 5.27, 21 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite is sourced from PubChem (CID 58520712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).