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

C24H20Cl2N8Na2O6S2 — CID 100935828

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

disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 100935828) has the molecular formula C24H20Cl2N8Na2O6S2 and a molecular weight of 697.49 g/mol. Its IUPAC name is disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 100935828
• Molecular Formula: C24H20Cl2N8Na2O6S2
• Molecular Weight: 697.49 g/mol
• Exact Mass: 696.01
• IUPAC Name: disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: CCc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Cl)nc(CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
• InChI: InChI=1S/C24H22Cl2N8O6S2.2Na/c1-3-19-29-21(25)33-23(31-19)27-15-9-7-13(17(11-15)41(35,36)37)5-6-14-8-10-16(12-18(14)42(38,39)40)28-24-32-20(4-2)30-22(26)34-24;;/h5-12H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,27,29,31,33)(H,28,30,32,34);;/q;2*+1/p-2/b6-5+
• InChIKey: NKUZONHFEMLELQ-TXOOBNKBSA-L
• XLogP: -2.04
• TPSA: 215.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.49
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 100935828) is disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

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

The canonical SMILES for disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is CCc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Cl)nc(CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].

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

The InChIKey is NKUZONHFEMLELQ-TXOOBNKBSA-L. The full InChI is InChI=1S/C24H22Cl2N8O6S2.2Na/c1-3-19-29-21(25)33-23(31-19)27-15-9-7-13(17(11-15)41(35,36)37)5-6-14-8-10-16(12-18(14)42(38,39)40)28-24-32-20(4-2)30-22(26)34-24;;/h5-12H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,27,29,31,33)(H,28,30,32,34);;/q;2*+1/p-2/b6-5+;;.

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

disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 697.49 g/mol, XLogP of -2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 100935828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).