2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

C35H30N8O6S2 — CID 58839520

IUPAC2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESCc1nc(Cc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4ncnc(Cc5ccccc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
InChIInChI=1S/C35H30N8O6S2/c1-23-38-33(19-25-10-6-3-7-11-25)43-35(39-23)41-28-16-14-26(30(20-28)50-49-48-44)12-13-27-15-17-29(21-31(27)51(45,46)47)40-34-37-22-36-32(42-34)18-24-8-4-2-5-9-24/h2-17,20-22,44H,18-19H2,1H3,(H,45,46,47)(H,36,37,40,42)(H,38,39,41,43)/b13-12+
InChIKeyCRZPKCQONMNPRR-OUKQBFOZSA-N
MW722.81 g/mol
LogP6.88
Rot. Bonds14

About 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (PubChem CID 58839520) has the molecular formula C35H30N8O6S2 and a molecular weight of 722.81 g/mol. Its IUPAC name is 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
PubChem CID58839520
Molecular FormulaC35H30N8O6S2
Molecular Weight722.81 g/mol
Exact Mass722.17
IUPAC Name2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESCc1nc(Cc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4ncnc(Cc5ccccc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
InChIInChI=1S/C35H30N8O6S2/c1-23-38-33(19-25-10-6-3-7-11-25)43-35(39-23)41-28-16-14-26(30(20-28)50-49-48-44)12-13-27-15-17-29(21-31(27)51(45,46)47)40-34-37-22-36-32(42-34)18-24-8-4-2-5-9-24/h2-17,20-22,44H,18-19H2,1H3,(H,45,46,47)(H,36,37,40,42)(H,38,39,41,43)/b13-12+
InChIKeyCRZPKCQONMNPRR-OUKQBFOZSA-N
XLogP6.88
TPSA194.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.81
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (CID 58839520) is 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is Cc1nc(Cc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4ncnc(Cc5ccccc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1.
What is the InChIKey of 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The InChIKey is CRZPKCQONMNPRR-OUKQBFOZSA-N. The full InChI is InChI=1S/C35H30N8O6S2/c1-23-38-33(19-25-10-6-3-7-11-25)43-35(39-23)41-28-16-14-26(30(20-28)50-49-48-44)12-13-27-15-17-29(21-31(27)51(45,46)47)40-34-37-22-36-32(42-34)18-24-8-4-2-5-9-24/h2-17,20-22,44H,18-19H2,1H3,(H,45,46,47)(H,36,37,40,42)(H,38,39,41,43)/b13-12+.
What are the key properties of 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid has a molecular weight of 722.81 g/mol, XLogP of 6.88, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 58839520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).