trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate

C26H19Cl2N10Na3O9S3 — CID 132576675

About trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate

trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate (PubChem CID 132576675) has the molecular formula C26H19Cl2N10Na3O9S3 and a molecular weight of 851.58 g/mol. Its IUPAC name is trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
• PubChem CID: 132576675
• Molecular Formula: C26H19Cl2N10Na3O9S3
• Molecular Weight: 851.58 g/mol
• Exact Mass: 849.96
• IUPAC Name: trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])ccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4C)n3)c2)n1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H22Cl2N10O9S3.3Na/c1-12-9-15(48(39,40)41)4-6-17(12)30-24-34-21(27)33-23(37-24)29-14-3-8-20(50(45,46)47)19(11-14)32-26-36-22(28)35-25(38-26)31-18-7-5-16(10-13(18)2)49(42,43)44;;;/h3-11H,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,33,34,37)(H2,31,32,35,36,38);;;/q;3*+1/p-3
• InChIKey: MWYDSEOBPFMKQN-UHFFFAOYSA-K
• XLogP: -5.32
• TPSA: 297.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.58
LogP ≤ 5	-5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?

The IUPAC name of trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate (CID 132576675) is trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate.

What is the SMILES notation for trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?

The canonical SMILES for trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate is Cc1cc(S(=O)(=O)[O-])ccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4C)n3)c2)n1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?

The InChIKey is MWYDSEOBPFMKQN-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H22Cl2N10O9S3.3Na/c1-12-9-15(48(39,40)41)4-6-17(12)30-24-34-21(27)33-23(37-24)29-14-3-8-20(50(45,46)47)19(11-14)32-26-36-22(28)35-25(38-26)31-18-7-5-16(10-13(18)2)49(42,43)44;;;/h3-11H,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,33,34,37)(H2,31,32,35,36,38);;;/q;3*+1/p-3.

What are the key properties of trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?

trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate has a molecular weight of 851.58 g/mol, XLogP of -5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2,4-bis[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 132576675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).