5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C32H36N12O9S2-2 — CID 58661562

About 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 58661562) has the molecular formula C32H36N12O9S2-2 and a molecular weight of 796.85 g/mol. Its IUPAC name is 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 58661562
• Molecular Formula: C32H36N12O9S2-2
• Molecular Weight: 796.85 g/mol
• Exact Mass: 796.22
• IUPAC Name: 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: Nc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C32H38N12O9S2/c33-27-36-28(38-30(37-27)42-7-13-51-14-8-42)34-23-5-3-21(25(19-23)54(45,46)47)1-2-22-4-6-24(20-26(22)55(48,49)50)35-29-39-31(43-9-15-52-16-10-43)41-32(40-29)44-11-17-53-18-12-44/h1-6,19-20H,7-18H2,(H,45,46,47)(H,48,49,50)(H,35,39,40,41)(H3,33,34,36,37,38)/p-2/b2-1+
• InChIKey: CWCFMNRFIQPPAP-OWOJBTEDSA-L
• XLogP: 0.61
• TPSA: 279.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.85
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 58661562) is 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The canonical SMILES for 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is Nc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N2CCOCC2)n1.

What is the InChIKey of 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The InChIKey is CWCFMNRFIQPPAP-OWOJBTEDSA-L. The full InChI is InChI=1S/C32H38N12O9S2/c33-27-36-28(38-30(37-27)42-7-13-51-14-8-42)34-23-5-3-21(25(19-23)54(45,46)47)1-2-22-4-6-24(20-26(22)55(48,49)50)35-29-39-31(43-9-15-52-16-10-43)41-32(40-29)44-11-17-53-18-12-44/h1-6,19-20H,7-18H2,(H,45,46,47)(H,48,49,50)(H,35,39,40,41)(H3,33,34,36,37,38)/p-2/b2-1+.

What are the key properties of 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 796.85 g/mol, XLogP of 0.61, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 58661562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).