trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate

C19H11Cl2N8Na3O10S3 — CID 102057846

About trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate

trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate (PubChem CID 102057846) has the molecular formula C19H11Cl2N8Na3O10S3 and a molecular weight of 747.42 g/mol. Its IUPAC name is trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate
• PubChem CID: 102057846
• Molecular Formula: C19H11Cl2N8Na3O10S3
• Molecular Weight: 747.42 g/mol
• Exact Mass: 745.88
• IUPAC Name: trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate
• SMILES: Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)c([O-])c1/N=N/c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C19H14Cl2N8O10S3.3Na/c1-8-15(16(30)29(28-8)12-7-10(40(31,32)33)3-5-14(12)42(37,38)39)27-26-11-6-9(2-4-13(11)41(34,35)36)22-19-24-17(20)23-18(21)25-19;;;/h2-7,30H,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,22,23,24,25);;;/q;3*+1/p-3/b27-26+
• InChIKey: DMHUEGIERGYWBY-DTBIJOOYSA-K
• XLogP: -7.03
• TPSA: 285.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.42
LogP ≤ 5	-7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate?

The IUPAC name of trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate (CID 102057846) is trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate.

What is the SMILES notation for trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate?

The canonical SMILES for trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate is Cc1nn(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)c([O-])c1/N=N/c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate?

The InChIKey is DMHUEGIERGYWBY-DTBIJOOYSA-K. The full InChI is InChI=1S/C19H14Cl2N8O10S3.3Na/c1-8-15(16(30)29(28-8)12-7-10(40(31,32)33)3-5-14(12)42(37,38)39)27-26-11-6-9(2-4-13(11)41(34,35)36)22-19-24-17(20)23-18(21)25-19;;;/h2-7,30H,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,22,23,24,25);;;/q;3*+1/p-3/b27-26+;;;.

What are the key properties of trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate?

trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate has a molecular weight of 747.42 g/mol, XLogP of -7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 102057846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).