sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate

C46H55N12NaO6S — CID 58520709

IUPACsodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate
SMILESCNCCNCCNc1nc(Cc2ccc(/C=C/c3ccc(Cc4nc(NCCCOCCOCCO)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])cc2)nc(Nc2ccccc2)n1.[Na+]
InChIInChI=1S/C46H56N12O6S.Na/c1-47-22-23-48-24-25-50-44-53-41(55-45(58-44)51-38-9-4-2-5-10-38)32-35-15-13-34(14-16-35)17-19-37-20-18-36(31-40(37)65(60,61)62)33-42-54-43(49-21-8-27-63-29-30-64-28-26-59)57-46(56-42)52-39-11-6-3-7-12-39;/h2-7,9-20,31,47-48,59H,8,21-30,32-33H2,1H3,(H,60,61,62)(H2,49,52,54,56,57)(H2,50,51,53,55,58);/q;+1/p-1/b19-17+;
InChIKeyCSDINQROTAOQOG-ZJSKVYKZSA-M
MW927.08 g/mol
LogP1.85
Rot. Bonds28

About sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate

sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate (PubChem CID 58520709) has the molecular formula C46H55N12NaO6S and a molecular weight of 927.08 g/mol. Its IUPAC name is sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate
PubChem CID58520709
Molecular FormulaC46H55N12NaO6S
Molecular Weight927.08 g/mol
Exact Mass926.40
IUPAC Namesodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate
SMILESCNCCNCCNc1nc(Cc2ccc(/C=C/c3ccc(Cc4nc(NCCCOCCOCCO)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])cc2)nc(Nc2ccccc2)n1.[Na+]
InChIInChI=1S/C46H56N12O6S.Na/c1-47-22-23-48-24-25-50-44-53-41(55-45(58-44)51-38-9-4-2-5-10-38)32-35-15-13-34(14-16-35)17-19-37-20-18-36(31-40(37)65(60,61)62)33-42-54-43(49-21-8-27-63-29-30-64-28-26-59)57-46(56-42)52-39-11-6-3-7-12-39;/h2-7,9-20,31,47-48,59H,8,21-30,32-33H2,1H3,(H,60,61,62)(H2,49,52,54,56,57)(H2,50,51,53,55,58);/q;+1/p-1/b19-17+;
InChIKeyCSDINQROTAOQOG-ZJSKVYKZSA-M
XLogP1.85
TPSA245.41 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.08
LogP ≤ 51.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate?
The IUPAC name of sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate (CID 58520709) is sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate?
The canonical SMILES for sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate is CNCCNCCNc1nc(Cc2ccc(/C=C/c3ccc(Cc4nc(NCCCOCCOCCO)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])cc2)nc(Nc2ccccc2)n1.[Na+].
What is the InChIKey of sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate?
The InChIKey is CSDINQROTAOQOG-ZJSKVYKZSA-M. The full InChI is InChI=1S/C46H56N12O6S.Na/c1-47-22-23-48-24-25-50-44-53-41(55-45(58-44)51-38-9-4-2-5-10-38)32-35-15-13-34(14-16-35)17-19-37-20-18-36(31-40(37)65(60,61)62)33-42-54-43(49-21-8-27-63-29-30-64-28-26-59)57-46(56-42)52-39-11-6-3-7-12-39;/h2-7,9-20,31,47-48,59H,8,21-30,32-33H2,1H3,(H,60,61,62)(H2,49,52,54,56,57)(H2,50,51,53,55,58);/q;+1/p-1/b19-17+;.
What are the key properties of sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate?
sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate has a molecular weight of 927.08 g/mol, XLogP of 1.85, 28 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[4-anilino-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-anilino-6-[2-[2-(methylamino)ethylamino]ethylamino]-1,3,5-triazin-2-yl]methyl]phenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 58520709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).