4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid

C18H17Cl2N7O8S2 — CID 136903509

About 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 136903509) has the molecular formula C18H17Cl2N7O8S2 and a molecular weight of 594.42 g/mol. Its IUPAC name is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
• PubChem CID: 136903509
• Molecular Formula: C18H17Cl2N7O8S2
• Molecular Weight: 594.42 g/mol
• Exact Mass: 593.00
• IUPAC Name: 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
• SMILES: CCn1c(O)c(CS(=O)(=O)O)c(C)c(/N=N/c2cc(Nc3nc(Cl)nc(Cl)n3)ccc2S(=O)(=O)O)c1=O
• InChI: InChI=1S/C18H17Cl2N7O8S2/c1-3-27-14(28)10(7-36(30,31)32)8(2)13(15(27)29)26-25-11-6-9(4-5-12(11)37(33,34)35)21-18-23-16(19)22-17(20)24-18/h4-6,28H,3,7H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,21,22,23,24)/b26-25+
• InChIKey: KVWUDENXKATHGY-OCEACIFDSA-N
• XLogP: 3.17
• TPSA: 226.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.42
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid (CID 136903509) is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid is CCn1c(O)c(CS(=O)(=O)O)c(C)c(/N=N/c2cc(Nc3nc(Cl)nc(Cl)n3)ccc2S(=O)(=O)O)c1=O.

What is the InChIKey of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid?

The InChIKey is KVWUDENXKATHGY-OCEACIFDSA-N. The full InChI is InChI=1S/C18H17Cl2N7O8S2/c1-3-27-14(28)10(7-36(30,31)32)8(2)13(15(27)29)26-25-11-6-9(4-5-12(11)37(33,34)35)21-18-23-16(19)22-17(20)24-18/h4-6,28H,3,7H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,21,22,23,24)/b26-25+.

What are the key properties of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid?

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid has a molecular weight of 594.42 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136903509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).