sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine

C34H29N10NaO5S — CID 59668393

About sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine

sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 59668393) has the molecular formula C34H29N10NaO5S and a molecular weight of 712.73 g/mol. Its IUPAC name is sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 59668393
• Molecular Formula: C34H29N10NaO5S
• Molecular Weight: 712.73 g/mol
• Exact Mass: 712.19
• IUPAC Name: sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine
• SMILES: COc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(OC)n4)cc3SOO[O-])cc2)n1.[Na+]
• InChI: InChI=1S/C34H30N10O5S.Na/c1-46-33-41-29(35-24-9-5-3-6-10-24)39-31(43-33)37-26-18-14-22(15-19-26)13-16-23-17-20-27(21-28(23)50-49-48-45)38-32-40-30(42-34(44-32)47-2)36-25-11-7-4-8-12-25;/h3-21,45H,1-2H3,(H2,35,37,39,41,43)(H2,36,38,40,42,44);/q;+1/p-1
• InChIKey: FOVDMVDMSQVHHX-UHFFFAOYSA-M
• XLogP: 3.45
• TPSA: 185.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.73
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 59668393) is sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine is COc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(OC)n4)cc3SOO[O-])cc2)n1.[Na+].

What is the InChIKey of sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The InChIKey is FOVDMVDMSQVHHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30N10O5S.Na/c1-46-33-41-29(35-24-9-5-3-6-10-24)39-31(43-33)37-26-18-14-22(15-19-26)13-16-23-17-20-27(21-28(23)50-49-48-45)38-32-40-30(42-34(44-32)47-2)36-25-11-7-4-8-12-25;/h3-21,45H,1-2H3,(H2,35,37,39,41,43)(H2,36,38,40,42,44);/q;+1/p-1.

What are the key properties of sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine?

sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 712.73 g/mol, XLogP of 3.45, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-N-[4-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-oxidoperoxysulfanylphenyl]ethenyl]phenyl]-6-methoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 59668393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).