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

C26H24ClN9Na2O9S2 — CID 102057876

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

disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate (PubChem CID 102057876) has the molecular formula C26H24ClN9Na2O9S2 and a molecular weight of 752.10 g/mol. Its IUPAC name is disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate
• PubChem CID: 102057876
• Molecular Formula: C26H24ClN9Na2O9S2
• Molecular Weight: 752.10 g/mol
• Exact Mass: 751.06
• IUPAC Name: disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate
• SMILES: COc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
• InChI: InChI=1S/C26H26ClN9O9S2.2Na/c1-43-25-31-21(27)30-22(33-25)28-17-7-5-15(19(13-17)46(37,38)39)3-4-16-6-8-18(14-20(16)47(40,41)42)29-23-32-24(35-26(34-23)44-2)36-9-11-45-12-10-36;;/h3-8,13-14H,9-12H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,28,30,31,33)(H,29,32,34,35);;/q;2*+1/p-2/b4-3+
• InChIKey: OUQVEOHHEQRPCS-CZEFNJPISA-L
• XLogP: -3.96
• TPSA: 246.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.10
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate?

The IUPAC name of disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate (CID 102057876) is disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate.

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

The canonical SMILES for disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate is COc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].

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

The InChIKey is OUQVEOHHEQRPCS-CZEFNJPISA-L. The full InChI is InChI=1S/C26H26ClN9O9S2.2Na/c1-43-25-31-21(27)30-22(33-25)28-17-7-5-15(19(13-17)46(37,38)39)3-4-16-6-8-18(14-20(16)47(40,41)42)29-23-32-24(35-26(34-23)44-2)36-9-11-45-12-10-36;;/h3-8,13-14H,9-12H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,28,30,31,33)(H,29,32,34,35);;/q;2*+1/p-2/b4-3+;;.

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

disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate has a molecular weight of 752.10 g/mol, XLogP of -3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 102057876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).