[5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite

C36H52N12O6S2 — CID 58520692

About [5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite

[5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite (PubChem CID 58520692) has the molecular formula C36H52N12O6S2 and a molecular weight of 813.02 g/mol. Its IUPAC name is [5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite.

Molecular Properties

• Compound Name: [5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
• PubChem CID: 58520692
• Molecular Formula: C36H52N12O6S2
• Molecular Weight: 813.02 g/mol
• Exact Mass: 812.36
• IUPAC Name: [5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
• SMILES: CCCCNc1nc(NCCCC)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCC)nc(NCCCC)n4)cc3OS(=O)O)c(OS(=O)O)c2)n1
• InChI: InChI=1S/C36H52N12O6S2/c1-5-9-19-37-31-43-32(38-20-10-6-2)46-35(45-31)41-27-17-15-25(29(23-27)53-55(49)50)13-14-26-16-18-28(24-30(26)54-56(51)52)42-36-47-33(39-21-11-7-3)44-34(48-36)40-22-12-8-4/h13-18,23-24H,5-12,19-22H2,1-4H3,(H,49,50)(H,51,52)(H3,37,38,41,43,45,46)(H3,39,40,42,44,47,48)/b14-13+
• InChIKey: HTTWFNALEXJBEY-BUHFOSPRSA-N
• XLogP: 7.59
• TPSA: 242.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	813.02
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite?

The IUPAC name of [5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite (CID 58520692) is [5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite.

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

The canonical SMILES for [5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite is CCCCNc1nc(NCCCC)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCC)nc(NCCCC)n4)cc3OS(=O)O)c(OS(=O)O)c2)n1.

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

The InChIKey is HTTWFNALEXJBEY-BUHFOSPRSA-N. The full InChI is InChI=1S/C36H52N12O6S2/c1-5-9-19-37-31-43-32(38-20-10-6-2)46-35(45-31)41-27-17-15-25(29(23-27)53-55(49)50)13-14-26-16-18-28(24-30(26)54-56(51)52)42-36-47-33(39-21-11-7-3)44-34(48-36)40-22-12-8-4/h13-18,23-24H,5-12,19-22H2,1-4H3,(H,49,50)(H,51,52)(H3,37,38,41,43,45,46)(H3,39,40,42,44,47,48)/b14-13+.

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

[5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite has a molecular weight of 813.02 g/mol, XLogP of 7.59, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite is sourced from PubChem (CID 58520692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).