sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron

C23H22ClN8NaO9S2 — CID 173063207

About sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron

sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron (PubChem CID 173063207) has the molecular formula C23H22ClN8NaO9S2 and a molecular weight of 677.05 g/mol. Its IUPAC name is sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron.

Molecular Properties

• Compound Name: sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron
• PubChem CID: 173063207
• Molecular Formula: C23H22ClN8NaO9S2
• Molecular Weight: 677.05 g/mol
• Exact Mass: 676.05
• IUPAC Name: sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron
• SMILES: COc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(OC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)O)c2)n1.[H+].[H-].[Na+]
• InChI: InChI=1S/C23H21ClN8O9S2.Na.H/c1-39-21-28-18(24)27-19(29-21)25-14-8-6-12(16(10-14)42(33,34)35)4-5-13-7-9-15(11-17(13)43(36,37)38)26-20-30-22(40-2)32-23(31-20)41-3;;/h4-11H,1-3H3,(H,33,34,35)(H,36,37,38)(H,25,27,28,29)(H,26,30,31,32);;/q;+1;-1
• InChIKey: JEHHLQXSGQHCQO-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 240.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.05
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron?

The IUPAC name of sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron (CID 173063207) is sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron.

What is the SMILES notation for sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron?

The canonical SMILES for sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron is COc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(OC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)O)c2)n1.[H+].[H-].[Na+].

What is the InChIKey of sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron?

The InChIKey is JEHHLQXSGQHCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O9S2.Na.H/c1-39-21-28-18(24)27-19(29-21)25-14-8-6-12(16(10-14)42(33,34)35)4-5-13-7-9-15(11-17(13)43(36,37)38)26-20-30-22(40-2)32-23(31-20)41-3;;/h4-11H,1-3H3,(H,33,34,35)(H,36,37,38)(H,25,27,28,29)(H,26,30,31,32);;/q;+1;-1.

What are the key properties of sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron?

sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron has a molecular weight of 677.05 g/mol, XLogP of -0.23, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron is sourced from PubChem (CID 173063207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).