disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron

C68H58Cl4N20Na2O12S4+4 — CID 173062773

About disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron

disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron (PubChem CID 173062773) has the molecular formula C68H58Cl4N20Na2O12S4+4 and a molecular weight of 1663.40 g/mol. Its IUPAC name is disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron.

Molecular Properties

• Compound Name: disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron
• PubChem CID: 173062773
• Molecular Formula: C68H58Cl4N20Na2O12S4+4
• Molecular Weight: 1663.40 g/mol
• Exact Mass: 1660.20
• IUPAC Name: disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron
• SMILES: Cc1ccccc1Nc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Cl)nc(Nc5ccccc5C)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.Cc1ccccc1Nc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Cl)nc(Nc5ccccc5C)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[H+].[H+].[Na+].[Na+]
• InChI: InChI=1S/2C34H28Cl2N10O6S2.2Na/c2*1-19-7-3-5-9-25(19)39-33-43-29(35)41-31(45-33)37-23-15-13-21(27(17-23)53(47,48)49)11-12-22-14-16-24(18-28(22)54(50,51)52)38-32-42-30(36)44-34(46-32)40-26-10-6-4-8-20(26)2;;/h2*3-18H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,37,39,41,43,45)(H2,38,40,42,44,46);;/q;;2*+1/p+2
• InChIKey: VXCMQSSCFKTWLI-UHFFFAOYSA-P
• XLogP: 9.47
• TPSA: 468.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1663.40
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

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;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron?

The IUPAC name of disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron (CID 173062773) is disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron.

What is the SMILES notation for disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron?

The canonical SMILES for disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron is Cc1ccccc1Nc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Cl)nc(Nc5ccccc5C)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.Cc1ccccc1Nc1nc(Cl)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Cl)nc(Nc5ccccc5C)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[H+].[H+].[Na+].[Na+].

What is the InChIKey of disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron?

The InChIKey is VXCMQSSCFKTWLI-UHFFFAOYSA-P. The full InChI is InChI=1S/2C34H28Cl2N10O6S2.2Na/c2*1-19-7-3-5-9-25(19)39-33-43-29(35)41-31(45-33)37-23-15-13-21(27(17-23)53(47,48)49)11-12-22-14-16-24(18-28(22)54(50,51)52)38-32-42-30(36)44-34(46-32)40-26-10-6-4-8-20(26)2;;/h2*3-18H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,37,39,41,43,45)(H2,38,40,42,44,46);;/q;;2*+1/p+2.

What are the key properties of disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron?

disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron has a molecular weight of 1663.40 g/mol, XLogP of 9.47, 24 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron is sourced from PubChem (CID 173062773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).